REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ntd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKILIIGGV AGGASAAARA RRLSETAEII MFERGEYVSF ANCGLPYHIS DATA SEQUENCE GEIAQRSALV LQTPESFKAR FNVEVRVKHE VVAIDRAAKL VTVRRLLDGS DATA SEQUENCE EYQESYDTLL LSPGAAPIVP PIPGVDNPLT HSLRNIPDMD RILQTIQMNN DATA SEQUENCE VEHATVVGGG FIGLEMMESL HHLGIKTTLL ELADQVMTPV DREMAGFAHQ DATA SEQUENCE AIRDQGVDLR LGTALSEVSY QVQTHVASDA AGEDTAHQHI KGHLSLTLSN DATA SEQUENCE GELLETDLLI MAIGVRPETQ LARDAGLAIG ELGGIKVNAM MQTSDPAIYA DATA SEQUENCE VGDAVEEQDF VTGQACLVPL AGPANRQGRM AADNMFGREE RYQGTQGTAI DATA SEQUENCE CKVFDLAVGA TGKNEKQLKQ AGIAFEKVYV HTASHASYYP GAEVVSFKLL DATA SEQUENCE FDPVKGTIFG AQAVGKDGID KRIDVMAVAQ RAGMTVEQLQ HLELSYAPPY DATA SEQUENCE GSAKDVINQA AFVASNIIKG DATPIHFDQI DNLSEDQLLL DVRNPGELQN DATA SEQUENCE GGLEGAVNIP VDELRDRMHE LPKDKEIIIF SQVGLRGNVA YRQLVNNGYR DATA SEQUENCE ARNLIGGYRT YKFAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 K N 2.079 122.505 120.400 0.043 0.000 2.174 2 K HA 0.547 4.870 4.320 0.004 0.000 0.275 2 K C -0.905 175.706 176.600 0.017 0.000 1.015 2 K CA -0.821 55.462 56.287 -0.007 0.000 0.933 2 K CB 1.670 34.098 32.500 -0.120 0.000 1.025 2 K HN 0.689 nan 8.250 nan 0.000 0.463 3 K N 3.556 123.972 120.400 0.027 0.000 2.263 3 K HA 0.295 4.617 4.320 0.004 0.000 0.272 3 K C -1.003 175.638 176.600 0.069 0.000 1.033 3 K CA -0.345 55.975 56.287 0.055 0.000 0.884 3 K CB 0.479 33.024 32.500 0.075 0.000 1.107 3 K HN 0.490 nan 8.250 nan 0.000 0.460 4 I N 6.070 126.668 120.570 0.048 0.000 2.378 4 I HA 0.303 4.476 4.170 0.004 0.000 0.291 4 I C -0.592 175.552 176.117 0.044 0.000 0.992 4 I CA -0.775 60.544 61.300 0.031 0.000 1.154 4 I CB 1.344 39.331 38.000 -0.022 0.000 1.315 4 I HN 0.397 nan 8.210 nan 0.000 0.448 5 L N 7.101 128.365 121.223 0.067 0.000 2.346 5 L HA 0.650 4.992 4.340 0.004 0.000 0.274 5 L C -0.682 176.217 176.870 0.048 0.000 1.007 5 L CA -0.739 54.159 54.840 0.097 0.000 0.818 5 L CB 2.198 44.404 42.059 0.245 0.000 1.284 5 L HN 0.468 nan 8.230 nan 0.000 0.424 6 I N 3.513 124.121 120.570 0.065 0.000 2.499 6 I HA 0.395 4.568 4.170 0.004 0.000 0.288 6 I C -0.679 175.513 176.117 0.124 0.000 1.048 6 I CA -0.338 60.979 61.300 0.028 0.000 1.062 6 I CB 2.568 40.532 38.000 -0.059 0.000 1.238 6 I HN 0.428 nan 8.210 nan 0.000 0.426 7 I N 5.678 126.298 120.570 0.085 0.000 2.330 7 I HA 0.636 4.808 4.170 0.004 0.000 0.286 7 I C 0.347 176.495 176.117 0.052 0.000 1.025 7 I CA -0.305 61.058 61.300 0.104 0.000 1.197 7 I CB 1.314 39.324 38.000 0.016 0.000 1.358 7 I HN 0.817 nan 8.210 nan 0.000 0.467 8 G N 3.538 112.380 108.800 0.070 0.000 3.226 8 G HA2 0.018 3.981 3.960 0.004 0.000 0.685 8 G HA3 0.018 3.981 3.960 0.004 0.000 0.685 8 G C -0.021 174.885 174.900 0.010 0.000 1.207 8 G CA -0.491 44.635 45.100 0.043 0.000 0.877 8 G HN 0.923 nan 8.290 nan 0.000 0.585 9 G N 0.236 109.051 108.800 0.025 0.000 3.820 9 G HA2 0.614 4.577 3.960 0.004 0.000 0.293 9 G HA3 0.614 4.577 3.960 0.004 0.000 0.293 9 G C 0.713 175.609 174.900 -0.005 0.000 1.152 9 G CA 0.822 45.913 45.100 -0.014 0.000 0.921 9 G HN 1.207 nan 8.290 nan 0.000 0.544 10 V N -0.195 119.687 119.914 -0.053 0.000 6.652 10 V HA 0.616 4.738 4.120 0.004 0.000 0.274 10 V C 2.290 178.320 176.094 -0.107 0.000 1.662 10 V CA 0.314 62.529 62.300 -0.142 0.000 0.592 10 V CB -0.123 31.479 31.823 -0.369 0.000 1.533 10 V HN 0.108 nan 8.190 nan 0.000 0.374 11 A N 0.435 123.172 122.820 -0.138 0.000 1.892 11 A HA -0.109 4.214 4.320 0.004 0.000 0.218 11 A C 2.090 179.636 177.584 -0.062 0.000 1.188 11 A CA 2.745 54.727 52.037 -0.092 0.000 0.631 11 A CB -1.459 17.486 19.000 -0.092 0.000 0.822 11 A HN 1.013 nan 8.150 nan 0.000 0.447 12 G N -1.418 107.346 108.800 -0.060 0.000 2.404 12 G HA2 0.177 4.139 3.960 0.004 0.000 0.213 12 G HA3 0.177 4.139 3.960 0.004 0.000 0.213 12 G C 1.508 176.377 174.900 -0.051 0.000 1.189 12 G CA 1.139 46.207 45.100 -0.053 0.000 0.796 12 G HN 0.727 nan 8.290 nan 0.000 0.532 13 G N 0.914 109.683 108.800 -0.052 0.000 2.394 13 G HA2 0.153 4.115 3.960 0.004 0.000 0.215 13 G HA3 0.153 4.115 3.960 0.004 0.000 0.215 13 G C 1.986 176.839 174.900 -0.079 0.000 1.165 13 G CA 1.354 46.416 45.100 -0.063 0.000 0.784 13 G HN 0.602 nan 8.290 nan 0.000 0.535 14 A N 0.733 123.521 122.820 -0.053 0.000 2.067 14 A HA 0.081 4.403 4.320 0.004 0.000 0.219 14 A C 2.580 180.202 177.584 0.062 0.000 1.158 14 A CA 2.159 54.200 52.037 0.007 0.000 0.661 14 A CB -0.455 18.649 19.000 0.174 0.000 0.801 14 A HN 0.521 nan 8.150 nan 0.000 0.452 15 S N -0.291 115.407 115.700 -0.003 0.000 2.406 15 S HA 0.146 4.619 4.470 0.004 0.000 0.224 15 S C 2.109 176.674 174.600 -0.058 0.000 1.030 15 S CA 1.211 59.394 58.200 -0.028 0.000 0.958 15 S CB -0.375 62.806 63.200 -0.031 0.000 0.811 15 S HN 0.737 nan 8.310 nan 0.000 0.489 16 A N 1.656 124.441 122.820 -0.058 0.000 1.898 16 A HA 0.347 4.669 4.320 0.004 0.000 0.216 16 A C 2.524 180.065 177.584 -0.072 0.000 1.181 16 A CA 1.625 53.624 52.037 -0.063 0.000 0.620 16 A CB -1.471 17.490 19.000 -0.065 0.000 0.819 16 A HN 0.854 nan 8.150 nan 0.000 0.442 17 A N 0.002 122.766 122.820 -0.094 0.000 1.908 17 A HA 0.095 4.418 4.320 0.004 0.000 0.218 17 A C 2.498 180.009 177.584 -0.122 0.000 1.181 17 A CA 2.316 54.285 52.037 -0.114 0.000 0.627 17 A CB -0.995 17.859 19.000 -0.244 0.000 0.818 17 A HN 1.026 nan 8.150 nan 0.000 0.445 18 A N -0.398 122.303 122.820 -0.199 0.000 1.872 18 A HA -0.062 4.260 4.320 0.004 0.000 0.214 18 A C 2.166 179.479 177.584 -0.453 0.000 1.187 18 A CA 1.958 53.585 52.037 -0.683 0.000 0.614 18 A CB -0.452 17.969 19.000 -0.964 0.000 0.826 18 A HN 0.487 nan 8.150 nan 0.000 0.442 19 R N 0.423 120.789 120.500 -0.223 0.000 2.083 19 R HA -0.105 4.237 4.340 0.004 0.000 0.237 19 R C 2.122 178.372 176.300 -0.084 0.000 1.137 19 R CA 2.197 58.224 56.100 -0.122 0.000 0.951 19 R CB -0.923 29.334 30.300 -0.073 0.000 0.851 19 R HN 0.381 nan 8.270 nan 0.000 0.434 20 A N 0.374 123.182 122.820 -0.020 0.000 1.940 20 A HA -0.196 4.127 4.320 0.004 0.000 0.219 20 A C 2.214 179.806 177.584 0.013 0.000 1.176 20 A CA 1.868 53.961 52.037 0.093 0.000 0.631 20 A CB -0.616 18.516 19.000 0.220 0.000 0.814 20 A HN 0.348 nan 8.150 nan 0.000 0.446 21 R N 0.115 120.625 120.500 0.016 0.000 2.096 21 R HA -0.033 4.309 4.340 0.004 0.000 0.235 21 R C 2.150 178.472 176.300 0.037 0.000 1.127 21 R CA 1.762 57.909 56.100 0.077 0.000 0.968 21 R CB -0.521 29.920 30.300 0.234 0.000 0.861 21 R HN 0.581 nan 8.270 nan 0.000 0.440 22 R N -0.347 120.158 120.500 0.008 0.000 2.148 22 R HA 0.009 4.352 4.340 0.004 0.000 0.227 22 R C 2.159 178.394 176.300 -0.108 0.000 1.103 22 R CA 1.254 57.356 56.100 0.003 0.000 0.983 22 R CB -0.254 30.055 30.300 0.016 0.000 0.874 22 R HN 0.242 nan 8.270 nan 0.000 0.451 23 L N -0.249 120.833 121.223 -0.235 0.000 2.156 23 L HA -0.021 4.321 4.340 0.004 0.000 0.208 23 L C 0.969 177.536 176.870 -0.505 0.000 1.095 23 L CA 0.562 55.128 54.840 -0.455 0.000 0.770 23 L CB 0.032 41.599 42.059 -0.821 0.000 0.914 23 L HN 0.023 nan 8.230 nan 0.000 0.439 24 S N -1.536 113.941 115.700 -0.371 0.000 2.562 24 S HA 0.215 4.687 4.470 0.004 0.000 0.274 24 S C 0.249 174.830 174.600 -0.031 0.000 1.160 24 S CA -0.713 57.374 58.200 -0.189 0.000 0.933 24 S CB 1.495 64.616 63.200 -0.132 0.000 1.100 24 S HN 0.007 nan 8.310 nan 0.000 0.468 25 E N 2.251 122.451 120.200 0.001 0.000 2.299 25 E HA -0.002 4.350 4.350 0.004 0.000 0.193 25 E C 1.835 178.466 176.600 0.051 0.000 0.998 25 E CA 1.504 57.923 56.400 0.032 0.000 0.851 25 E CB -0.001 29.711 29.700 0.020 0.000 0.795 25 E HN 0.891 nan 8.360 nan 0.000 0.492 26 T N -1.540 113.050 114.554 0.060 0.000 3.043 26 T HA 0.241 4.594 4.350 0.004 0.000 0.263 26 T C 1.103 175.860 174.700 0.095 0.000 1.094 26 T CA 0.380 62.522 62.100 0.070 0.000 1.127 26 T CB 0.040 68.948 68.868 0.066 0.000 0.905 26 T HN 0.054 nan 8.240 nan 0.000 0.490 27 A N 1.427 124.333 122.820 0.143 0.000 2.498 27 A HA 0.335 4.657 4.320 0.004 0.000 0.239 27 A C 0.248 177.892 177.584 0.100 0.000 1.068 27 A CA -0.409 51.719 52.037 0.153 0.000 0.766 27 A CB -0.065 19.099 19.000 0.273 0.000 1.003 27 A HN 0.608 nan 8.150 nan 0.000 0.497 28 E N 1.090 121.333 120.200 0.072 0.000 2.283 28 E HA 0.512 4.864 4.350 0.004 0.000 0.278 28 E C -1.172 175.452 176.600 0.040 0.000 1.027 28 E CA -0.202 56.228 56.400 0.050 0.000 0.843 28 E CB 0.463 30.188 29.700 0.041 0.000 1.062 28 E HN 0.537 nan 8.360 nan 0.000 0.401 29 I N 6.270 126.849 120.570 0.016 0.000 2.468 29 I HA 0.321 4.494 4.170 0.004 0.000 0.284 29 I C -0.765 175.301 176.117 -0.085 0.000 1.038 29 I CA -0.488 60.802 61.300 -0.016 0.000 1.083 29 I CB 1.359 39.362 38.000 0.004 0.000 1.223 29 I HN 0.440 nan 8.210 nan 0.000 0.443 30 I N 6.448 126.934 120.570 -0.139 0.000 2.406 30 I HA 0.490 4.662 4.170 0.004 0.000 0.290 30 I C -0.466 175.393 176.117 -0.430 0.000 0.999 30 I CA -0.514 60.604 61.300 -0.303 0.000 1.124 30 I CB 2.069 39.867 38.000 -0.336 0.000 1.289 30 I HN 0.536 nan 8.210 nan 0.000 0.441 31 M N 6.791 126.096 119.600 -0.493 0.000 2.190 31 M HA 0.533 5.016 4.480 0.004 0.000 0.312 31 M C -1.732 174.310 176.300 -0.430 0.000 0.990 31 M CA -0.338 54.719 55.300 -0.404 0.000 0.927 31 M CB 1.156 33.538 32.600 -0.363 0.000 1.571 31 M HN 0.322 nan 8.290 nan 0.000 0.427 32 F N 2.777 122.695 119.950 -0.054 0.000 2.408 32 F HA 0.563 5.093 4.527 0.004 0.000 0.344 32 F C 0.012 175.809 175.800 -0.005 0.000 1.112 32 F CA -0.503 57.490 58.000 -0.010 0.000 1.096 32 F CB 1.235 40.250 39.000 0.025 0.000 1.129 32 F HN 0.461 nan 8.300 nan 0.000 0.486 33 E N 2.570 122.883 120.200 0.189 0.000 2.260 33 E HA 0.258 4.610 4.350 0.004 0.000 0.266 33 E C 0.494 177.184 176.600 0.149 0.000 0.887 33 E CA -0.760 55.726 56.400 0.142 0.000 0.777 33 E CB 1.069 30.832 29.700 0.106 0.000 1.205 33 E HN 0.581 nan 8.360 nan 0.000 0.414 34 R N 2.773 123.350 120.500 0.128 0.000 2.148 34 R HA 0.127 4.469 4.340 0.004 0.000 0.223 34 R C 0.704 177.049 176.300 0.075 0.000 1.088 34 R CA 0.942 57.102 56.100 0.099 0.000 0.985 34 R CB -0.163 30.175 30.300 0.065 0.000 0.880 34 R HN 0.361 nan 8.270 nan 0.000 0.451 35 G N 0.438 109.286 108.800 0.081 0.000 2.557 35 G HA2 0.010 3.972 3.960 0.004 0.000 0.292 35 G HA3 0.010 3.972 3.960 0.004 0.000 0.292 35 G C -0.023 174.868 174.900 -0.015 0.000 1.237 35 G CA -0.492 44.632 45.100 0.040 0.000 0.978 35 G HN 0.264 nan 8.290 nan 0.000 0.498 36 E N -1.384 118.730 120.200 -0.143 0.000 2.274 36 E HA -0.003 4.349 4.350 0.004 0.000 0.194 36 E C -0.481 175.865 176.600 -0.424 0.000 0.996 36 E CA 0.562 56.741 56.400 -0.368 0.000 0.840 36 E CB 0.072 29.384 29.700 -0.646 0.000 0.772 36 E HN 0.462 nan 8.360 nan 0.000 0.491 37 Y N -0.589 119.742 120.300 0.051 0.000 2.462 37 Y HA 0.357 4.909 4.550 0.004 0.000 0.346 37 Y C -0.053 176.006 175.900 0.265 0.000 0.976 37 Y CA -1.425 56.749 58.100 0.124 0.000 1.044 37 Y CB 1.605 40.115 38.460 0.083 0.000 1.230 37 Y HN -0.258 nan 8.280 nan 0.000 0.455 38 V N -1.505 118.650 119.914 0.401 0.000 2.881 38 V HA 0.667 4.790 4.120 0.004 0.000 0.316 38 V C 0.262 176.565 176.094 0.348 0.000 1.070 38 V CA -1.239 61.261 62.300 0.333 0.000 0.976 38 V CB 1.417 33.366 31.823 0.211 0.000 1.038 38 V HN 0.925 nan 8.190 nan 0.000 0.446 39 S N 1.388 117.212 115.700 0.206 0.000 3.614 39 S HA -0.166 4.306 4.470 0.004 0.000 0.360 39 S C -0.294 174.374 174.600 0.113 0.000 1.023 39 S CA 1.263 59.535 58.200 0.120 0.000 1.114 39 S CB -2.156 61.169 63.200 0.210 0.000 0.907 39 S HN 1.573 nan 8.310 nan 0.000 0.470 40 F N -1.059 118.937 119.950 0.077 0.000 2.378 40 F HA 0.816 5.345 4.527 0.004 0.000 0.325 40 F C 0.326 176.139 175.800 0.020 0.000 1.097 40 F CA -1.079 56.935 58.000 0.024 0.000 1.079 40 F CB 0.852 39.850 39.000 -0.003 0.000 1.240 40 F HN 0.088 nan 8.300 nan 0.000 0.519 41 A N 2.726 125.652 122.820 0.177 0.000 2.922 41 A HA 0.267 4.589 4.320 0.004 0.000 0.298 41 A C 0.489 178.178 177.584 0.175 0.000 1.588 41 A CA -0.684 51.407 52.037 0.090 0.000 1.288 41 A CB -1.449 17.598 19.000 0.078 0.000 1.130 41 A HN 0.871 nan 8.150 nan 0.000 0.557 42 N N 1.075 119.837 118.700 0.104 0.000 2.094 42 N HA -0.219 4.524 4.740 0.004 0.000 0.191 42 N C 1.325 176.935 175.510 0.166 0.000 1.023 42 N CA 2.173 55.350 53.050 0.211 0.000 0.857 42 N CB -0.855 37.687 38.487 0.092 0.000 1.013 42 N HN 0.704 nan 8.380 nan 0.000 0.426 43 C N -0.104 119.271 119.300 0.125 0.000 2.422 43 C HA 0.123 4.586 4.460 0.004 0.000 0.286 43 C C 2.624 177.732 174.990 0.197 0.000 1.412 43 C CA 0.152 59.262 59.018 0.153 0.000 1.786 43 C CB -1.650 26.162 27.740 0.119 0.000 1.835 43 C HN 0.576 nan 8.230 nan 0.000 0.533 44 G N 0.931 109.841 108.800 0.183 0.000 2.484 44 G HA2 -0.014 3.949 3.960 0.004 0.000 0.218 44 G HA3 -0.014 3.949 3.960 0.004 0.000 0.218 44 G C 1.515 176.527 174.900 0.187 0.000 1.130 44 G CA 0.270 45.500 45.100 0.217 0.000 0.784 44 G HN 0.566 nan 8.290 nan 0.000 0.543 45 L N 0.614 121.908 121.223 0.118 0.000 2.083 45 L HA -0.023 4.320 4.340 0.004 0.000 0.209 45 L C -0.120 176.756 176.870 0.011 0.000 1.083 45 L CA 0.938 55.826 54.840 0.079 0.000 0.752 45 L CB -1.137 40.964 42.059 0.069 0.000 0.899 45 L HN 0.140 nan 8.230 nan 0.000 0.433 46 P HA -0.131 nan 4.420 nan 0.000 0.222 46 P C 0.981 178.112 177.300 -0.282 0.000 1.153 46 P CA 1.225 64.172 63.100 -0.255 0.000 0.798 46 P CB -0.020 31.417 31.700 -0.438 0.000 0.796 47 Y N -2.377 117.952 120.300 0.048 0.000 2.457 47 Y HA -0.061 4.491 4.550 0.004 0.000 0.292 47 Y C 2.539 178.483 175.900 0.074 0.000 1.125 47 Y CA 0.879 58.999 58.100 0.033 0.000 1.254 47 Y CB -1.179 37.294 38.460 0.022 0.000 1.012 47 Y HN 0.118 nan 8.280 nan 0.000 0.555 48 H N -0.029 119.099 119.070 0.097 0.000 2.436 48 H HA -0.011 4.548 4.556 0.005 0.000 0.294 48 H C 1.933 177.284 175.328 0.039 0.000 1.048 48 H CA 1.256 57.340 56.048 0.060 0.000 1.353 48 H CB -0.241 29.541 29.762 0.032 0.000 1.414 48 H HN 0.245 nan 8.280 nan 0.000 0.536 49 I N 0.056 120.604 120.570 -0.037 0.000 2.163 49 I HA -0.298 3.874 4.170 0.004 0.000 0.243 49 I C 2.388 178.466 176.117 -0.064 0.000 1.085 49 I CA 1.736 62.983 61.300 -0.088 0.000 1.347 49 I CB -0.493 37.481 38.000 -0.044 0.000 1.044 49 I HN 0.400 nan 8.210 nan 0.000 0.408 50 S N 0.354 116.055 115.700 0.000 0.000 2.547 50 S HA 0.039 4.512 4.470 0.004 0.000 0.235 50 S C 1.785 176.443 174.600 0.097 0.000 0.980 50 S CA 0.665 58.917 58.200 0.086 0.000 0.941 50 S CB -0.050 63.201 63.200 0.085 0.000 0.763 50 S HN 0.698 nan 8.310 nan 0.000 0.532 51 G N 1.103 109.898 108.800 -0.008 0.000 2.234 51 G HA2 -0.322 3.640 3.960 0.004 0.000 0.260 51 G HA3 -0.322 3.640 3.960 0.004 0.000 0.260 51 G C 0.793 175.731 174.900 0.062 0.000 0.987 51 G CA 0.452 45.557 45.100 0.009 0.000 0.625 51 G HN 0.450 nan 8.290 nan 0.000 0.532 52 E N 0.090 120.311 120.200 0.035 0.000 2.114 52 E HA -0.117 4.236 4.350 0.004 0.000 0.199 52 E C 1.406 178.044 176.600 0.063 0.000 1.008 52 E CA 1.120 57.527 56.400 0.011 0.000 0.810 52 E CB -0.080 29.610 29.700 -0.016 0.000 0.739 52 E HN 0.687 nan 8.360 nan 0.000 0.456 53 I N 0.773 121.428 120.570 0.142 0.000 2.291 53 I HA 0.067 4.239 4.170 0.004 0.000 0.290 53 I C 1.188 177.460 176.117 0.260 0.000 1.050 53 I CA -0.335 61.065 61.300 0.167 0.000 1.245 53 I CB 1.519 39.630 38.000 0.185 0.000 1.405 53 I HN -0.086 nan 8.210 nan 0.000 0.478 54 A N 5.411 128.331 122.820 0.168 0.000 1.968 54 A HA -0.100 4.223 4.320 0.004 0.000 0.217 54 A C 1.147 178.894 177.584 0.272 0.000 1.169 54 A CA 0.889 53.034 52.037 0.179 0.000 0.638 54 A CB -0.056 19.002 19.000 0.098 0.000 0.812 54 A HN 0.745 nan 8.150 nan 0.000 0.446 55 Q N -0.311 119.575 119.800 0.144 0.000 2.348 55 Q HA 0.355 4.697 4.340 0.004 0.000 0.265 55 Q C 0.634 176.510 176.000 -0.206 0.000 0.998 55 Q CA -0.702 55.116 55.803 0.026 0.000 0.831 55 Q CB 1.101 29.845 28.738 0.009 0.000 1.251 55 Q HN 0.454 nan 8.270 nan 0.000 0.456 56 R N 2.603 122.919 120.500 -0.306 0.000 2.152 56 R HA -0.118 4.225 4.340 0.004 0.000 0.232 56 R C 1.508 177.630 176.300 -0.297 0.000 1.117 56 R CA 1.754 57.528 56.100 -0.542 0.000 0.981 56 R CB 0.038 30.171 30.300 -0.278 0.000 0.870 56 R HN 0.677 nan 8.270 nan 0.000 0.451 57 S N -0.091 115.511 115.700 -0.163 0.000 2.402 57 S HA -0.057 4.416 4.470 0.004 0.000 0.229 57 S C 1.791 176.331 174.600 -0.100 0.000 1.021 57 S CA 0.981 59.116 58.200 -0.107 0.000 0.974 57 S CB -0.097 63.072 63.200 -0.050 0.000 0.800 57 S HN 0.535 nan 8.310 nan 0.000 0.484 58 A N 0.691 123.450 122.820 -0.101 0.000 2.216 58 A HA 0.162 4.484 4.320 0.004 0.000 0.214 58 A C 1.775 179.324 177.584 -0.059 0.000 1.160 58 A CA 0.717 52.716 52.037 -0.063 0.000 0.725 58 A CB -0.510 18.464 19.000 -0.043 0.000 0.784 58 A HN 0.599 nan 8.150 nan 0.000 0.472 59 L N -0.645 120.517 121.223 -0.101 0.000 2.558 59 L HA 0.091 4.434 4.340 0.004 0.000 0.225 59 L C -0.395 176.470 176.870 -0.007 0.000 1.128 59 L CA -0.015 54.791 54.840 -0.057 0.000 0.868 59 L CB 0.177 42.167 42.059 -0.115 0.000 1.006 59 L HN 0.093 nan 8.230 nan 0.000 0.454 60 V N 0.564 120.458 119.914 -0.034 0.000 2.407 60 V HA 0.216 4.338 4.120 0.004 0.000 0.291 60 V C 0.632 176.749 176.094 0.039 0.000 1.018 60 V CA -0.278 62.035 62.300 0.022 0.000 0.842 60 V CB 2.162 33.974 31.823 -0.019 0.000 0.996 60 V HN 0.132 nan 8.190 nan 0.000 0.426 61 L N 2.255 123.518 121.223 0.066 0.000 2.575 61 L HA 0.346 4.689 4.340 0.004 0.000 0.228 61 L C 0.616 177.502 176.870 0.027 0.000 1.075 61 L CA 0.502 55.362 54.840 0.034 0.000 0.867 61 L CB 0.410 42.485 42.059 0.026 0.000 1.097 61 L HN 0.589 nan 8.230 nan 0.000 0.485 62 Q N -0.166 119.681 119.800 0.079 0.000 2.501 62 Q HA 0.484 4.827 4.340 0.004 0.000 0.288 62 Q C -0.662 175.440 176.000 0.169 0.000 1.051 62 Q CA -0.279 55.565 55.803 0.068 0.000 0.788 62 Q CB 2.615 31.348 28.738 -0.007 0.000 1.469 62 Q HN 0.071 nan 8.270 nan 0.000 0.416 63 T N -3.726 110.927 114.554 0.165 0.000 2.907 63 T HA 0.478 4.831 4.350 0.004 0.000 0.290 63 T C -2.238 172.606 174.700 0.240 0.000 1.066 63 T CA -1.943 60.275 62.100 0.197 0.000 1.012 63 T CB 1.828 70.775 68.868 0.131 0.000 1.184 63 T HN 0.071 nan 8.240 nan 0.000 0.522 64 P HA -0.073 nan 4.420 nan 0.000 0.216 64 P C 1.096 178.479 177.300 0.137 0.000 1.150 64 P CA 1.201 64.383 63.100 0.136 0.000 0.843 64 P CB 0.105 31.840 31.700 0.057 0.000 0.787 65 E N -0.840 119.420 120.200 0.101 0.000 2.072 65 E HA -0.120 4.232 4.350 0.004 0.000 0.190 65 E C 2.189 178.831 176.600 0.071 0.000 0.982 65 E CA 1.552 57.993 56.400 0.068 0.000 0.803 65 E CB -0.752 28.974 29.700 0.043 0.000 0.755 65 E HN 0.261 nan 8.360 nan 0.000 0.453 66 S N -0.135 115.608 115.700 0.072 0.000 2.383 66 S HA -0.147 4.326 4.470 0.004 0.000 0.227 66 S C 1.963 176.582 174.600 0.030 0.000 1.026 66 S CA 0.685 58.891 58.200 0.010 0.000 0.981 66 S CB -0.596 62.583 63.200 -0.036 0.000 0.818 66 S HN 0.233 nan 8.310 nan 0.000 0.472 67 F N 1.960 121.958 119.950 0.080 0.000 2.234 67 F HA 0.097 4.627 4.527 0.004 0.000 0.299 67 F C 2.591 178.452 175.800 0.101 0.000 1.087 67 F CA 1.354 59.439 58.000 0.141 0.000 1.340 67 F CB -0.065 39.004 39.000 0.115 0.000 1.031 67 F HN 0.227 nan 8.300 nan 0.000 0.500 68 K N 0.250 120.790 120.400 0.232 0.000 2.076 68 K HA -0.036 4.286 4.320 0.004 0.000 0.204 68 K C 2.115 178.752 176.600 0.062 0.000 1.051 68 K CA 1.148 57.512 56.287 0.129 0.000 0.949 68 K CB -0.251 32.294 32.500 0.074 0.000 0.726 68 K HN 0.120 nan 8.250 nan 0.000 0.443 69 A N 0.973 123.804 122.820 0.018 0.000 1.873 69 A HA -0.124 4.198 4.320 0.004 0.000 0.215 69 A C 2.173 179.691 177.584 -0.110 0.000 1.186 69 A CA 1.611 53.623 52.037 -0.040 0.000 0.616 69 A CB -0.542 18.430 19.000 -0.047 0.000 0.823 69 A HN 0.358 nan 8.150 nan 0.000 0.442 70 R N -1.925 118.458 120.500 -0.195 0.000 2.055 70 R HA -0.023 4.319 4.340 0.004 0.000 0.228 70 R C 0.761 176.751 176.300 -0.517 0.000 1.143 70 R CA 1.793 57.609 56.100 -0.473 0.000 0.945 70 R CB -0.231 29.615 30.300 -0.757 0.000 0.841 70 R HN 0.425 nan 8.270 nan 0.000 0.429 71 F N 0.397 120.373 119.950 0.043 0.000 2.654 71 F HA 0.281 4.810 4.527 0.004 0.000 0.303 71 F C 0.210 176.066 175.800 0.094 0.000 1.099 71 F CA -0.579 57.472 58.000 0.086 0.000 1.270 71 F CB -0.021 39.088 39.000 0.182 0.000 1.024 71 F HN 0.100 nan 8.300 nan 0.000 0.548 72 N N 1.209 120.018 118.700 0.180 0.000 2.708 72 N HA -0.197 4.546 4.740 0.004 0.000 0.251 72 N C -1.127 174.465 175.510 0.138 0.000 1.017 72 N CA 0.312 53.438 53.050 0.127 0.000 0.742 72 N CB -0.993 37.544 38.487 0.083 0.000 0.943 72 N HN 0.016 nan 8.380 nan 0.000 0.539 73 V N 0.631 120.659 119.914 0.189 0.000 2.398 73 V HA 0.222 4.345 4.120 0.004 0.000 0.286 73 V C 0.685 176.784 176.094 0.007 0.000 1.026 73 V CA -0.802 61.547 62.300 0.081 0.000 0.868 73 V CB 1.714 33.561 31.823 0.040 0.000 0.982 73 V HN 0.242 nan 8.190 nan 0.000 0.443 74 E N 3.868 124.028 120.200 -0.067 0.000 2.003 74 E HA 0.272 4.625 4.350 0.004 0.000 0.279 74 E C -1.014 175.464 176.600 -0.203 0.000 1.132 74 E CA -0.259 56.077 56.400 -0.106 0.000 0.888 74 E CB 1.164 30.798 29.700 -0.110 0.000 1.056 74 E HN 0.518 nan 8.360 nan 0.000 0.399 75 V N 5.963 125.770 119.914 -0.177 0.000 2.432 75 V HA 0.272 4.395 4.120 0.004 0.000 0.275 75 V C 0.275 176.240 176.094 -0.215 0.000 1.043 75 V CA -0.296 61.871 62.300 -0.220 0.000 0.925 75 V CB 1.145 32.884 31.823 -0.139 0.000 0.985 75 V HN 0.564 nan 8.190 nan 0.000 0.466 76 R N 3.832 124.167 120.500 -0.275 0.000 2.358 76 R HA 0.514 4.857 4.340 0.004 0.000 0.309 76 R C -0.514 175.691 176.300 -0.158 0.000 1.026 76 R CA -0.520 55.379 56.100 -0.335 0.000 0.909 76 R CB 1.728 31.661 30.300 -0.612 0.000 1.153 76 R HN 0.677 nan 8.270 nan 0.000 0.515 77 V N -0.474 119.390 119.914 -0.083 0.000 3.083 77 V HA 0.263 4.386 4.120 0.004 0.000 0.306 77 V C 0.541 176.703 176.094 0.113 0.000 1.077 77 V CA -0.879 61.432 62.300 0.018 0.000 1.073 77 V CB 0.748 32.562 31.823 -0.015 0.000 1.081 77 V HN 0.796 nan 8.190 nan 0.000 0.474 78 K N 0.321 120.791 120.400 0.116 0.000 3.003 78 K HA -0.216 4.107 4.320 0.004 0.000 0.257 78 K C -0.155 176.625 176.600 0.299 0.000 0.958 78 K CA 1.322 57.703 56.287 0.157 0.000 0.707 78 K CB -1.753 30.808 32.500 0.102 0.000 1.279 78 K HN 0.932 nan 8.250 nan 0.000 0.479 79 H N 0.096 119.231 119.070 0.108 0.000 2.727 79 H HA 0.228 4.787 4.556 0.004 0.000 0.330 79 H C -0.746 174.637 175.328 0.092 0.000 0.986 79 H CA -0.751 55.389 56.048 0.152 0.000 1.251 79 H CB 1.676 31.634 29.762 0.326 0.000 1.493 79 H HN 0.222 nan 8.280 nan 0.000 0.515 80 E N 3.631 123.858 120.200 0.045 0.000 2.176 80 E HA 0.269 4.622 4.350 0.004 0.000 0.267 80 E C -0.867 175.633 176.600 -0.167 0.000 0.893 80 E CA -0.832 55.550 56.400 -0.030 0.000 0.761 80 E CB 1.501 31.179 29.700 -0.037 0.000 1.133 80 E HN 0.260 nan 8.360 nan 0.000 0.409 81 V N 5.391 125.166 119.914 -0.232 0.000 2.572 81 V HA 0.008 4.130 4.120 0.004 0.000 0.291 81 V C 1.120 177.095 176.094 -0.199 0.000 1.039 81 V CA 0.290 62.397 62.300 -0.321 0.000 1.055 81 V CB 0.993 32.600 31.823 -0.360 0.000 0.969 81 V HN 0.740 nan 8.190 nan 0.000 0.482 82 V N 1.550 121.344 119.914 -0.199 0.000 3.604 82 V HA 0.817 4.940 4.120 0.004 0.000 0.277 82 V C 0.450 176.473 176.094 -0.118 0.000 1.399 82 V CA 0.584 62.802 62.300 -0.136 0.000 1.034 82 V CB 0.128 31.876 31.823 -0.126 0.000 0.824 82 V HN 1.040 nan 8.190 nan 0.000 0.439 83 A N 0.312 123.050 122.820 -0.136 0.000 2.594 83 A HA 0.784 5.106 4.320 0.004 0.000 0.296 83 A C -1.344 176.184 177.584 -0.094 0.000 1.056 83 A CA -0.537 51.442 52.037 -0.098 0.000 0.693 83 A CB 1.117 20.074 19.000 -0.072 0.000 1.278 83 A HN 0.318 nan 8.150 nan 0.000 0.408 84 I N 1.628 122.161 120.570 -0.060 0.000 2.355 84 I HA 0.306 4.478 4.170 0.004 0.000 0.288 84 I C -1.194 174.937 176.117 0.024 0.000 0.999 84 I CA -0.406 60.883 61.300 -0.018 0.000 1.163 84 I CB 1.631 39.608 38.000 -0.039 0.000 1.316 84 I HN 0.587 nan 8.210 nan 0.000 0.454 85 D N 6.383 126.818 120.400 0.059 0.000 2.396 85 D HA 0.278 4.920 4.640 0.004 0.000 0.225 85 D C 0.922 177.271 176.300 0.081 0.000 1.121 85 D CA -0.594 53.435 54.000 0.049 0.000 0.853 85 D CB 1.193 42.006 40.800 0.022 0.000 1.043 85 D HN 0.386 nan 8.370 nan 0.000 0.500 86 R N 2.224 122.765 120.500 0.069 0.000 2.090 86 R HA -0.045 4.297 4.340 0.004 0.000 0.228 86 R C 1.864 178.180 176.300 0.027 0.000 1.110 86 R CA 0.804 56.960 56.100 0.094 0.000 0.973 86 R CB -0.106 30.239 30.300 0.075 0.000 0.869 86 R HN 0.435 nan 8.270 nan 0.000 0.440 87 A N 1.470 124.292 122.820 0.004 0.000 1.898 87 A HA -0.031 4.292 4.320 0.004 0.000 0.216 87 A C 2.275 179.833 177.584 -0.043 0.000 1.181 87 A CA 1.592 53.619 52.037 -0.018 0.000 0.620 87 A CB -0.402 18.590 19.000 -0.012 0.000 0.819 87 A HN 0.356 nan 8.150 nan 0.000 0.442 88 A N -1.255 121.540 122.820 -0.042 0.000 2.169 88 A HA 0.217 4.540 4.320 0.004 0.000 0.212 88 A C 0.980 178.486 177.584 -0.131 0.000 1.153 88 A CA 0.775 52.775 52.037 -0.062 0.000 0.756 88 A CB -0.398 18.582 19.000 -0.033 0.000 0.813 88 A HN 0.477 nan 8.150 nan 0.000 0.471 89 K N -1.599 118.689 120.400 -0.187 0.000 3.257 89 K HA -0.173 4.150 4.320 0.004 0.000 0.270 89 K C -1.288 175.074 176.600 -0.396 0.000 0.984 89 K CA 0.412 56.364 56.287 -0.560 0.000 0.739 89 K CB -1.525 30.526 32.500 -0.748 0.000 1.351 89 K HN 0.308 nan 8.250 nan 0.000 0.463 90 L N -0.084 121.135 121.223 -0.008 0.000 2.388 90 L HA 0.544 4.887 4.340 0.004 0.000 0.264 90 L C -0.219 176.768 176.870 0.195 0.000 0.998 90 L CA -0.949 53.962 54.840 0.117 0.000 0.817 90 L CB 2.092 44.174 42.059 0.039 0.000 1.338 90 L HN 0.079 nan 8.230 nan 0.000 0.414 91 V N -1.560 118.440 119.914 0.145 0.000 2.881 91 V HA 0.835 4.958 4.120 0.004 0.000 0.316 91 V C -0.169 175.855 176.094 -0.117 0.000 1.070 91 V CA -0.398 61.889 62.300 -0.021 0.000 0.976 91 V CB 1.761 33.505 31.823 -0.132 0.000 1.038 91 V HN 0.758 nan 8.190 nan 0.000 0.446 92 T N 2.839 117.283 114.554 -0.183 0.000 2.794 92 T HA 0.699 5.052 4.350 0.004 0.000 0.280 92 T C -0.411 174.061 174.700 -0.381 0.000 0.987 92 T CA -0.325 61.629 62.100 -0.242 0.000 0.993 92 T CB 1.372 70.149 68.868 -0.152 0.000 0.939 92 T HN 0.760 nan 8.240 nan 0.000 0.449 93 V N 3.357 122.924 119.914 -0.578 0.000 2.604 93 V HA 0.573 4.696 4.120 0.004 0.000 0.305 93 V C 0.015 175.787 176.094 -0.535 0.000 1.043 93 V CA -1.118 60.777 62.300 -0.674 0.000 0.888 93 V CB 1.993 33.168 31.823 -1.080 0.000 0.995 93 V HN 0.727 nan 8.190 nan 0.000 0.429 94 R N 3.156 123.458 120.500 -0.329 0.000 2.338 94 R HA 0.494 4.836 4.340 0.004 0.000 0.317 94 R C -0.319 175.847 176.300 -0.222 0.000 0.968 94 R CA -0.716 55.254 56.100 -0.217 0.000 0.849 94 R CB 0.948 31.166 30.300 -0.138 0.000 1.128 94 R HN 0.688 nan 8.270 nan 0.000 0.448 95 R N 5.402 125.771 120.500 -0.220 0.000 2.291 95 R HA 0.088 4.431 4.340 0.004 0.000 0.333 95 R C 0.870 177.120 176.300 -0.084 0.000 1.082 95 R CA -0.115 55.841 56.100 -0.240 0.000 0.948 95 R CB 0.504 30.702 30.300 -0.169 0.000 1.009 95 R HN 0.628 nan 8.270 nan 0.000 0.460 96 L N 3.382 124.580 121.223 -0.041 0.000 2.456 96 L HA -0.174 4.168 4.340 0.004 0.000 0.224 96 L C 2.283 179.151 176.870 -0.003 0.000 1.148 96 L CA 0.746 55.577 54.840 -0.014 0.000 0.825 96 L CB -0.352 41.709 42.059 0.004 0.000 0.937 96 L HN 0.648 nan 8.230 nan 0.000 0.450 97 L N 0.649 121.877 121.223 0.008 0.000 2.017 97 L HA -0.217 4.125 4.340 0.004 0.000 0.208 97 L C 1.675 178.547 176.870 0.004 0.000 1.073 97 L CA 2.419 57.267 54.840 0.013 0.000 0.745 97 L CB -0.163 41.914 42.059 0.029 0.000 0.894 97 L HN 0.423 nan 8.230 nan 0.000 0.432 98 D N -2.640 117.760 120.400 -0.001 0.000 2.525 98 D HA 0.185 4.827 4.640 0.004 0.000 0.231 98 D C 1.399 177.695 176.300 -0.007 0.000 1.216 98 D CA 0.460 54.459 54.000 -0.001 0.000 0.813 98 D CB 0.255 41.057 40.800 0.005 0.000 1.108 98 D HN 0.404 nan 8.370 nan 0.000 0.524 99 G N 0.810 109.600 108.800 -0.017 0.000 2.179 99 G HA2 -0.298 3.664 3.960 0.004 0.000 0.260 99 G HA3 -0.298 3.664 3.960 0.004 0.000 0.260 99 G C 0.495 175.382 174.900 -0.022 0.000 0.977 99 G CA 0.569 45.656 45.100 -0.023 0.000 0.641 99 G HN 0.932 nan 8.290 nan 0.000 0.533 100 S N -0.488 115.205 115.700 -0.011 0.000 2.589 100 S HA 0.619 5.091 4.470 0.004 0.000 0.265 100 S C -0.047 174.557 174.600 0.007 0.000 1.342 100 S CA 0.163 58.368 58.200 0.009 0.000 1.005 100 S CB 2.005 65.225 63.200 0.032 0.000 0.909 100 S HN 0.502 nan 8.310 nan 0.000 0.555 101 E N 0.277 120.494 120.200 0.029 0.000 2.317 101 E HA 0.585 4.937 4.350 0.004 0.000 0.270 101 E C -1.440 175.221 176.600 0.101 0.000 0.885 101 E CA -0.801 55.595 56.400 -0.007 0.000 0.760 101 E CB 1.980 31.643 29.700 -0.061 0.000 1.227 101 E HN 0.789 nan 8.360 nan 0.000 0.434 102 Y N -1.243 119.038 120.300 -0.030 0.000 2.655 102 Y HA 0.513 5.065 4.550 0.004 0.000 0.336 102 Y C -1.075 174.827 175.900 0.004 0.000 1.154 102 Y CA -1.080 57.020 58.100 0.000 0.000 1.055 102 Y CB 1.163 39.641 38.460 0.029 0.000 1.295 102 Y HN 0.287 nan 8.280 nan 0.000 0.465 103 Q N 0.781 120.681 119.800 0.168 0.000 2.301 103 Q HA 0.503 4.845 4.340 0.004 0.000 0.267 103 Q C -1.600 174.546 176.000 0.243 0.000 1.035 103 Q CA -1.133 54.720 55.803 0.083 0.000 0.856 103 Q CB 2.654 31.425 28.738 0.055 0.000 1.337 103 Q HN 0.677 nan 8.270 nan 0.000 0.450 104 E N 0.691 120.998 120.200 0.178 0.000 2.241 104 E HA 0.234 4.586 4.350 0.004 0.000 0.263 104 E C -1.339 175.395 176.600 0.224 0.000 0.882 104 E CA -0.394 56.168 56.400 0.271 0.000 0.769 104 E CB 1.466 31.425 29.700 0.433 0.000 1.185 104 E HN 0.582 nan 8.360 nan 0.000 0.415 105 S N 2.957 118.763 115.700 0.176 0.000 2.592 105 S HA 0.517 4.989 4.470 0.004 0.000 0.271 105 S C -0.365 174.366 174.600 0.218 0.000 1.326 105 S CA -0.479 57.795 58.200 0.123 0.000 1.024 105 S CB 0.267 63.485 63.200 0.030 0.000 0.921 105 S HN 0.491 nan 8.310 nan 0.000 0.527 106 Y N -1.405 118.928 120.300 0.054 0.000 2.536 106 Y HA 0.639 5.192 4.550 0.004 0.000 0.347 106 Y C 0.051 175.967 175.900 0.027 0.000 1.000 106 Y CA -1.465 56.664 58.100 0.049 0.000 1.051 106 Y CB 0.680 39.173 38.460 0.056 0.000 1.259 106 Y HN 0.446 nan 8.280 nan 0.000 0.468 107 D N 0.769 121.246 120.400 0.128 0.000 2.201 107 D HA 0.087 4.729 4.640 0.004 0.000 0.209 107 D C -0.113 176.322 176.300 0.224 0.000 0.961 107 D CA 1.323 55.363 54.000 0.066 0.000 0.861 107 D CB 0.401 41.216 40.800 0.025 0.000 0.997 107 D HN 0.661 nan 8.370 nan 0.000 0.486 108 T N 0.214 114.947 114.554 0.299 0.000 2.883 108 T HA 0.541 4.894 4.350 0.004 0.000 0.301 108 T C -1.220 173.579 174.700 0.165 0.000 1.158 108 T CA -0.627 61.644 62.100 0.284 0.000 1.007 108 T CB 2.594 71.540 68.868 0.131 0.000 1.186 108 T HN -0.111 nan 8.240 nan 0.000 0.499 109 L N 2.368 123.605 121.223 0.023 0.000 2.431 109 L HA 0.871 5.214 4.340 0.004 0.000 0.266 109 L C -1.968 174.873 176.870 -0.047 0.000 0.978 109 L CA -0.843 53.880 54.840 -0.195 0.000 0.822 109 L CB 1.804 43.432 42.059 -0.719 0.000 1.310 109 L HN 0.620 nan 8.230 nan 0.000 0.409 110 L N 5.097 126.297 121.223 -0.038 0.000 2.346 110 L HA 0.661 5.003 4.340 0.004 0.000 0.276 110 L C -1.664 175.193 176.870 -0.022 0.000 1.006 110 L CA -0.295 54.548 54.840 0.005 0.000 0.817 110 L CB 1.738 43.792 42.059 -0.008 0.000 1.272 110 L HN 0.594 nan 8.230 nan 0.000 0.421 111 L N 4.360 125.574 121.223 -0.014 0.000 2.298 111 L HA 0.491 4.834 4.340 0.004 0.000 0.284 111 L C 0.046 176.905 176.870 -0.018 0.000 1.013 111 L CA -0.256 54.567 54.840 -0.029 0.000 0.824 111 L CB 1.601 43.637 42.059 -0.039 0.000 1.221 111 L HN 0.733 nan 8.230 nan 0.000 0.418 112 S N 4.029 119.720 115.700 -0.016 0.000 2.327 112 S HA 0.344 4.817 4.470 0.004 0.000 0.203 112 S C -1.641 172.953 174.600 -0.010 0.000 1.326 112 S CA -0.801 57.388 58.200 -0.018 0.000 1.248 112 S CB 0.436 63.620 63.200 -0.027 0.000 1.199 112 S HN 0.479 nan 8.310 nan 0.000 0.422 113 P HA 0.306 nan 4.420 nan 0.000 0.245 113 P C 1.026 178.334 177.300 0.013 0.000 1.203 113 P CA 0.684 63.787 63.100 0.006 0.000 0.792 113 P CB 0.063 31.761 31.700 -0.004 0.000 0.997 114 G N 0.561 109.363 108.800 0.004 0.000 2.499 114 G HA2 0.118 4.081 3.960 0.004 0.000 0.232 114 G HA3 0.118 4.081 3.960 0.004 0.000 0.232 114 G C -0.787 174.122 174.900 0.014 0.000 1.251 114 G CA -0.279 44.827 45.100 0.010 0.000 0.917 114 G HN 0.562 nan 8.290 nan 0.000 0.580 115 A N -1.108 121.727 122.820 0.025 0.000 2.486 115 A HA 1.035 5.358 4.320 0.004 0.000 0.300 115 A C 0.046 177.646 177.584 0.027 0.000 1.048 115 A CA 0.734 52.784 52.037 0.021 0.000 0.696 115 A CB 1.343 20.356 19.000 0.022 0.000 1.278 115 A HN 2.579 nan 8.150 nan 0.000 0.405 116 A N 2.517 125.349 122.820 0.019 0.000 2.312 116 A HA 0.883 5.205 4.320 0.004 0.000 0.328 116 A C -2.763 174.825 177.584 0.008 0.000 1.158 116 A CA -1.891 50.157 52.037 0.018 0.000 0.821 116 A CB 0.206 19.213 19.000 0.013 0.000 1.170 116 A HN 0.525 nan 8.150 nan 0.000 0.490 117 P HA 0.142 nan 4.420 nan 0.000 0.268 117 P C -0.534 176.760 177.300 -0.010 0.000 1.208 117 P CA 0.184 63.278 63.100 -0.009 0.000 0.777 117 P CB 0.306 31.999 31.700 -0.011 0.000 0.875 118 I N 1.711 122.271 120.570 -0.016 0.000 2.496 118 I HA 0.040 4.212 4.170 0.004 0.000 0.285 118 I C 0.096 176.203 176.117 -0.016 0.000 1.080 118 I CA -0.322 60.969 61.300 -0.015 0.000 1.404 118 I CB 0.649 38.639 38.000 -0.017 0.000 1.403 118 I HN -0.004 nan 8.210 nan 0.000 0.539 119 V N 8.782 128.688 119.914 -0.014 0.000 2.406 119 V HA 0.260 4.383 4.120 0.004 0.000 0.272 119 V C -1.722 174.362 176.094 -0.016 0.000 1.043 119 V CA -1.223 61.067 62.300 -0.015 0.000 0.915 119 V CB 0.639 32.453 31.823 -0.013 0.000 0.988 119 V HN 0.645 nan 8.190 nan 0.000 0.466 120 P HA 0.397 nan 4.420 nan 0.000 0.284 120 P C -2.521 174.770 177.300 -0.016 0.000 1.258 120 P CA -2.053 61.037 63.100 -0.017 0.000 0.824 120 P CB 0.976 32.665 31.700 -0.019 0.000 1.038 121 P HA 0.257 nan 4.420 nan 0.000 0.237 121 P C -0.101 177.192 177.300 -0.012 0.000 1.723 121 P CA 0.029 63.122 63.100 -0.012 0.000 0.882 121 P CB -0.307 31.387 31.700 -0.010 0.000 1.810 122 I N 2.183 122.745 120.570 -0.014 0.000 2.352 122 I HA 0.192 4.365 4.170 0.004 0.000 0.290 122 I C -1.961 174.148 176.117 -0.012 0.000 1.036 122 I CA -2.547 58.744 61.300 -0.014 0.000 1.336 122 I CB 0.934 38.923 38.000 -0.018 0.000 1.407 122 I HN -0.142 nan 8.210 nan 0.000 0.497 123 P HA 0.080 nan 4.420 nan 0.000 0.264 123 P C 0.650 177.948 177.300 -0.004 0.000 1.193 123 P CA 0.464 63.561 63.100 -0.005 0.000 0.763 123 P CB 0.608 32.307 31.700 -0.002 0.000 0.810 124 G N 2.003 110.802 108.800 -0.002 0.000 2.132 124 G HA2 -0.260 3.703 3.960 0.004 0.000 0.234 124 G HA3 -0.260 3.703 3.960 0.004 0.000 0.234 124 G C 0.736 175.628 174.900 -0.013 0.000 0.989 124 G CA 0.030 45.132 45.100 0.004 0.000 0.676 124 G HN 0.526 nan 8.290 nan 0.000 0.522 125 V N 0.125 120.023 119.914 -0.027 0.000 3.129 125 V HA 0.188 4.311 4.120 0.004 0.000 0.259 125 V C 1.011 177.064 176.094 -0.068 0.000 1.116 125 V CA 1.523 63.796 62.300 -0.046 0.000 1.127 125 V CB 0.201 32.001 31.823 -0.038 0.000 0.742 125 V HN 0.437 nan 8.190 nan 0.000 0.474 126 D N 1.816 122.180 120.400 -0.061 0.000 2.365 126 D HA 0.325 4.967 4.640 0.004 0.000 0.237 126 D C -0.422 175.807 176.300 -0.118 0.000 1.190 126 D CA 0.119 54.073 54.000 -0.076 0.000 0.867 126 D CB 0.169 40.939 40.800 -0.049 0.000 1.050 126 D HN 0.790 nan 8.370 nan 0.000 0.491 127 N N 1.178 119.764 118.700 -0.191 0.000 3.185 127 N HA 0.332 5.075 4.740 0.004 0.000 0.238 127 N C -2.796 172.470 175.510 -0.408 0.000 1.451 127 N CA -1.013 51.829 53.050 -0.347 0.000 0.888 127 N CB 0.760 39.028 38.487 -0.367 0.000 1.413 127 N HN -0.134 nan 8.380 nan 0.000 0.511 128 P HA 0.140 nan 4.420 nan 0.000 0.242 128 P C -0.013 177.122 177.300 -0.276 0.000 1.197 128 P CA 0.559 63.454 63.100 -0.342 0.000 0.765 128 P CB 0.193 31.704 31.700 -0.314 0.000 0.936 129 L N -2.026 118.977 121.223 -0.367 0.000 3.016 129 L HA 0.245 4.587 4.340 0.004 0.000 0.267 129 L C 0.183 176.771 176.870 -0.470 0.000 1.182 129 L CA 0.508 55.168 54.840 -0.300 0.000 0.997 129 L CB -0.584 41.429 42.059 -0.077 0.000 1.354 129 L HN -0.239 nan 8.230 nan 0.000 0.569 130 T N 0.607 114.798 114.554 -0.605 0.000 2.809 130 T HA 0.619 4.971 4.350 0.004 0.000 0.284 130 T C -0.700 173.680 174.700 -0.533 0.000 0.992 130 T CA -0.357 61.475 62.100 -0.446 0.000 0.957 130 T CB 1.408 70.137 68.868 -0.232 0.000 0.942 130 T HN -0.002 nan 8.240 nan 0.000 0.439 131 H N 0.618 119.661 119.070 -0.045 0.000 2.806 131 H HA 0.591 5.149 4.556 0.004 0.000 0.367 131 H C -0.607 174.697 175.328 -0.039 0.000 1.136 131 H CA -0.670 55.354 56.048 -0.040 0.000 1.178 131 H CB 2.112 31.853 29.762 -0.035 0.000 1.718 131 H HN 0.445 nan 8.280 nan 0.000 0.540 132 S N 1.092 116.848 115.700 0.094 0.000 2.638 132 S HA 0.456 4.929 4.470 0.004 0.000 0.298 132 S C -0.645 173.971 174.600 0.026 0.000 1.111 132 S CA -0.665 57.555 58.200 0.033 0.000 1.027 132 S CB 1.256 64.463 63.200 0.011 0.000 1.064 132 S HN 0.381 nan 8.310 nan 0.000 0.525 133 L N 3.467 124.690 121.223 -0.001 0.000 2.316 133 L HA 0.622 4.965 4.340 0.004 0.000 0.280 133 L C 0.402 177.277 176.870 0.009 0.000 1.006 133 L CA 0.177 55.014 54.840 -0.005 0.000 0.836 133 L CB 0.963 43.009 42.059 -0.021 0.000 1.221 133 L HN 0.789 nan 8.230 nan 0.000 0.418 134 R N 2.469 122.989 120.500 0.034 0.000 2.562 134 R HA 0.301 4.643 4.340 0.004 0.000 0.191 134 R C -0.341 176.044 176.300 0.141 0.000 0.835 134 R CA 0.413 56.562 56.100 0.081 0.000 1.036 134 R CB 0.484 30.831 30.300 0.077 0.000 1.437 134 R HN 0.819 nan 8.270 nan 0.000 0.654 135 N N -1.329 117.402 118.700 0.052 0.000 3.038 135 N HA 0.203 4.946 4.740 0.004 0.000 0.307 135 N C 0.623 176.024 175.510 -0.182 0.000 1.441 135 N CA -0.679 52.320 53.050 -0.086 0.000 0.772 135 N CB 0.212 38.608 38.487 -0.150 0.000 1.651 135 N HN -0.079 nan 8.380 nan 0.000 0.593 136 I N -0.546 119.798 120.570 -0.377 0.000 2.179 136 I HA -0.099 4.073 4.170 0.004 0.000 0.242 136 I C -0.936 175.116 176.117 -0.109 0.000 1.088 136 I CA 1.252 62.410 61.300 -0.236 0.000 1.357 136 I CB -1.063 36.746 38.000 -0.319 0.000 1.051 136 I HN 0.468 nan 8.210 nan 0.000 0.409 137 P HA -0.164 nan 4.420 nan 0.000 0.215 137 P C 1.009 178.267 177.300 -0.069 0.000 1.153 137 P CA 1.511 64.582 63.100 -0.048 0.000 0.853 137 P CB -0.048 31.631 31.700 -0.036 0.000 0.788 138 D N -1.374 118.984 120.400 -0.070 0.000 2.149 138 D HA -0.175 4.467 4.640 0.004 0.000 0.198 138 D C 1.805 178.042 176.300 -0.105 0.000 0.990 138 D CA 1.092 55.043 54.000 -0.081 0.000 0.839 138 D CB -0.645 40.131 40.800 -0.039 0.000 0.948 138 D HN 0.190 nan 8.370 nan 0.000 0.460 139 M N 0.464 120.020 119.600 -0.074 0.000 2.175 139 M HA -0.142 4.340 4.480 0.004 0.000 0.264 139 M C 0.800 177.062 176.300 -0.064 0.000 1.063 139 M CA 1.514 56.780 55.300 -0.056 0.000 1.119 139 M CB 0.201 32.791 32.600 -0.016 0.000 1.377 139 M HN -0.222 nan 8.290 nan 0.000 0.415 140 D N 0.021 120.386 120.400 -0.059 0.000 2.224 140 D HA -0.116 4.526 4.640 0.004 0.000 0.205 140 D C 1.992 178.237 176.300 -0.092 0.000 0.965 140 D CA 0.848 54.820 54.000 -0.047 0.000 0.852 140 D CB -0.336 40.453 40.800 -0.019 0.000 0.947 140 D HN 0.443 nan 8.370 nan 0.000 0.494 141 R N 0.337 120.739 120.500 -0.163 0.000 2.066 141 R HA -0.044 4.299 4.340 0.004 0.000 0.232 141 R C 2.394 178.446 176.300 -0.413 0.000 1.131 141 R CA 0.757 56.682 56.100 -0.292 0.000 0.955 141 R CB -0.158 29.896 30.300 -0.410 0.000 0.851 141 R HN 0.106 nan 8.270 nan 0.000 0.432 142 I N 0.398 120.738 120.570 -0.384 0.000 2.142 142 I HA -0.298 3.875 4.170 0.004 0.000 0.240 142 I C 1.967 178.035 176.117 -0.081 0.000 1.078 142 I CA 0.803 61.972 61.300 -0.217 0.000 1.343 142 I CB -0.236 37.705 38.000 -0.099 0.000 1.046 142 I HN 0.182 nan 8.210 nan 0.000 0.405 143 L N 0.337 121.517 121.223 -0.072 0.000 2.012 143 L HA -0.270 4.073 4.340 0.004 0.000 0.210 143 L C 2.551 179.410 176.870 -0.019 0.000 1.073 143 L CA 1.816 56.635 54.840 -0.036 0.000 0.748 143 L CB -1.120 40.919 42.059 -0.033 0.000 0.891 143 L HN 0.327 nan 8.230 nan 0.000 0.431 144 Q N -1.487 118.294 119.800 -0.032 0.000 2.170 144 Q HA -0.190 4.152 4.340 0.004 0.000 0.203 144 Q C 1.881 177.898 176.000 0.027 0.000 0.976 144 Q CA 2.000 57.799 55.803 -0.006 0.000 0.858 144 Q CB 0.109 28.838 28.738 -0.014 0.000 0.907 144 Q HN 0.512 nan 8.270 nan 0.000 0.433 145 T N 1.045 115.625 114.554 0.044 0.000 2.737 145 T HA -0.115 4.238 4.350 0.004 0.000 0.265 145 T C 1.778 176.535 174.700 0.096 0.000 1.038 145 T CA 1.227 63.397 62.100 0.115 0.000 1.144 145 T CB -0.208 68.809 68.868 0.248 0.000 0.866 145 T HN 0.275 nan 8.240 nan 0.000 0.434 146 I N 1.198 121.811 120.570 0.072 0.000 2.113 146 I HA -0.354 3.818 4.170 0.004 0.000 0.242 146 I C 2.825 178.980 176.117 0.064 0.000 1.057 146 I CA 1.747 63.083 61.300 0.061 0.000 1.314 146 I CB -0.492 37.529 38.000 0.035 0.000 1.022 146 I HN 0.355 nan 8.210 nan 0.000 0.408 147 Q N -0.465 119.363 119.800 0.047 0.000 2.020 147 Q HA -0.180 4.162 4.340 0.004 0.000 0.202 147 Q C 2.303 178.337 176.000 0.056 0.000 0.982 147 Q CA 1.433 57.263 55.803 0.044 0.000 0.838 147 Q CB -0.061 28.694 28.738 0.028 0.000 0.899 147 Q HN 0.448 nan 8.270 nan 0.000 0.423 148 M N -0.158 119.480 119.600 0.064 0.000 2.334 148 M HA -0.022 4.460 4.480 0.004 0.000 0.266 148 M C 1.085 177.441 176.300 0.094 0.000 1.082 148 M CA 0.849 56.189 55.300 0.067 0.000 1.141 148 M CB -0.291 32.347 32.600 0.063 0.000 1.380 148 M HN 0.079 nan 8.290 nan 0.000 0.440 149 N N 1.292 120.067 118.700 0.124 0.000 2.276 149 N HA -0.015 4.727 4.740 0.004 0.000 0.212 149 N C -0.176 175.497 175.510 0.271 0.000 1.127 149 N CA 0.055 53.216 53.050 0.184 0.000 0.834 149 N CB -0.402 38.195 38.487 0.183 0.000 1.014 149 N HN 0.180 nan 8.380 nan 0.000 0.491 150 N N -0.188 118.624 118.700 0.187 0.000 2.705 150 N HA -0.193 4.550 4.740 0.004 0.000 0.255 150 N C -1.281 174.413 175.510 0.307 0.000 1.008 150 N CA 0.282 53.445 53.050 0.188 0.000 0.742 150 N CB -1.390 37.152 38.487 0.092 0.000 0.906 150 N HN -0.035 nan 8.380 nan 0.000 0.541 151 V N 1.130 121.167 119.914 0.205 0.000 2.475 151 V HA -0.068 4.054 4.120 0.004 0.000 0.292 151 V C 1.496 177.667 176.094 0.129 0.000 1.003 151 V CA 0.948 63.334 62.300 0.142 0.000 1.120 151 V CB 0.665 32.533 31.823 0.075 0.000 0.937 151 V HN 0.442 nan 8.190 nan 0.000 0.476 152 E N 2.248 122.531 120.200 0.138 0.000 2.421 152 E HA 0.134 4.487 4.350 0.004 0.000 0.209 152 E C 0.382 177.036 176.600 0.090 0.000 0.871 152 E CA -0.075 56.399 56.400 0.122 0.000 1.064 152 E CB 0.769 30.572 29.700 0.171 0.000 1.075 152 E HN 0.747 nan 8.360 nan 0.000 0.513 153 H N 0.202 119.263 119.070 -0.014 0.000 2.589 153 H HA 0.657 5.215 4.556 0.003 0.000 0.351 153 H C -1.705 173.608 175.328 -0.026 0.000 1.074 153 H CA -0.446 55.591 56.048 -0.017 0.000 1.203 153 H CB 1.773 31.523 29.762 -0.021 0.000 1.558 153 H HN 0.062 nan 8.280 nan 0.000 0.522 154 A N 3.584 125.991 122.820 -0.688 0.000 2.435 154 A HA 0.572 4.895 4.320 0.004 0.000 0.304 154 A C -0.807 176.556 177.584 -0.368 0.000 1.064 154 A CA -0.658 51.187 52.037 -0.320 0.000 0.727 154 A CB 1.753 20.659 19.000 -0.156 0.000 1.284 154 A HN 0.623 nan 8.150 nan 0.000 0.415 155 T N 1.108 115.606 114.554 -0.093 0.000 2.829 155 T HA 0.584 4.936 4.350 0.004 0.000 0.280 155 T C -0.727 173.956 174.700 -0.029 0.000 0.999 155 T CA -0.281 61.808 62.100 -0.017 0.000 0.983 155 T CB 1.308 70.213 68.868 0.061 0.000 0.968 155 T HN 0.538 nan 8.240 nan 0.000 0.446 156 V N 3.564 123.464 119.914 -0.023 0.000 2.495 156 V HA 0.543 4.666 4.120 0.004 0.000 0.298 156 V C -0.381 175.701 176.094 -0.020 0.000 1.031 156 V CA -0.768 61.516 62.300 -0.026 0.000 0.871 156 V CB 1.978 33.784 31.823 -0.028 0.000 0.988 156 V HN 0.690 nan 8.190 nan 0.000 0.432 157 V N 3.242 123.140 119.914 -0.028 0.000 2.384 157 V HA 0.957 5.080 4.120 0.004 0.000 0.287 157 V C 0.415 176.487 176.094 -0.037 0.000 1.020 157 V CA 0.164 62.448 62.300 -0.027 0.000 0.850 157 V CB 0.991 32.798 31.823 -0.027 0.000 0.987 157 V HN 1.318 nan 8.190 nan 0.000 0.436 158 G N 3.218 111.998 108.800 -0.033 0.000 3.187 158 G HA2 0.295 4.257 3.960 0.004 0.000 0.682 158 G HA3 0.295 4.257 3.960 0.004 0.000 0.682 158 G C 0.030 174.908 174.900 -0.037 0.000 1.266 158 G CA -0.414 44.662 45.100 -0.039 0.000 0.902 158 G HN 1.216 nan 8.290 nan 0.000 0.589 159 G N 0.474 109.263 108.800 -0.017 0.000 3.936 159 G HA2 0.661 4.623 3.960 0.004 0.000 0.296 159 G HA3 0.661 4.623 3.960 0.004 0.000 0.296 159 G C 0.884 175.794 174.900 0.015 0.000 1.121 159 G CA 0.971 46.074 45.100 0.005 0.000 0.899 159 G HN 1.261 nan 8.290 nan 0.000 0.542 160 G N 0.038 108.823 108.800 -0.025 0.000 2.508 160 G HA2 0.388 4.351 3.960 0.004 0.000 0.278 160 G HA3 0.388 4.351 3.960 0.004 0.000 0.278 160 G C 0.823 175.691 174.900 -0.053 0.000 1.389 160 G CA -0.356 44.736 45.100 -0.014 0.000 1.050 160 G HN 0.277 nan 8.290 nan 0.000 0.522 161 F N -1.357 118.589 119.950 -0.007 0.000 2.293 161 F HA 0.210 4.739 4.527 0.004 0.000 0.297 161 F C 2.175 177.956 175.800 -0.032 0.000 1.089 161 F CA 0.373 58.364 58.000 -0.015 0.000 1.377 161 F CB -0.491 38.506 39.000 -0.005 0.000 1.051 161 F HN 0.172 nan 8.300 nan 0.000 0.511 162 I N 1.548 121.612 120.570 -0.843 0.000 2.226 162 I HA -0.173 4.000 4.170 0.004 0.000 0.245 162 I C 2.838 178.815 176.117 -0.233 0.000 1.100 162 I CA 1.503 62.523 61.300 -0.468 0.000 1.374 162 I CB -1.339 36.370 38.000 -0.485 0.000 1.057 162 I HN 0.393 nan 8.210 nan 0.000 0.413 163 G N 1.322 109.999 108.800 -0.205 0.000 2.446 163 G HA2 -0.200 3.763 3.960 0.004 0.000 0.217 163 G HA3 -0.200 3.763 3.960 0.004 0.000 0.217 163 G C 1.728 176.577 174.900 -0.086 0.000 1.168 163 G CA 0.520 45.550 45.100 -0.116 0.000 0.771 163 G HN 0.250 nan 8.290 nan 0.000 0.551 164 L N 0.075 121.257 121.223 -0.069 0.000 2.046 164 L HA -0.075 4.268 4.340 0.004 0.000 0.208 164 L C 2.956 179.755 176.870 -0.119 0.000 1.077 164 L CA 1.338 56.138 54.840 -0.067 0.000 0.747 164 L CB -0.473 41.573 42.059 -0.022 0.000 0.896 164 L HN 0.309 nan 8.230 nan 0.000 0.432 165 E N -0.421 119.717 120.200 -0.104 0.000 2.085 165 E HA -0.239 4.114 4.350 0.004 0.000 0.194 165 E C 2.282 178.774 176.600 -0.181 0.000 0.994 165 E CA 1.174 57.473 56.400 -0.169 0.000 0.801 165 E CB -0.078 29.509 29.700 -0.188 0.000 0.743 165 E HN 0.374 nan 8.360 nan 0.000 0.453 166 M N 0.197 119.715 119.600 -0.137 0.000 2.229 166 M HA -0.097 4.385 4.480 0.004 0.000 0.264 166 M C 2.298 178.564 176.300 -0.056 0.000 1.063 166 M CA 1.195 56.436 55.300 -0.098 0.000 1.114 166 M CB -0.748 31.805 32.600 -0.079 0.000 1.387 166 M HN 0.242 nan 8.290 nan 0.000 0.420 167 M N 0.036 119.605 119.600 -0.051 0.000 2.086 167 M HA -0.260 4.223 4.480 0.004 0.000 0.261 167 M C 1.937 178.267 176.300 0.049 0.000 1.067 167 M CA 2.101 57.403 55.300 0.004 0.000 1.116 167 M CB -0.339 32.264 32.600 0.004 0.000 1.348 167 M HN 0.282 nan 8.290 nan 0.000 0.407 168 E N 0.105 120.246 120.200 -0.099 0.000 2.058 168 E HA -0.176 4.176 4.350 0.004 0.000 0.194 168 E C 1.704 178.369 176.600 0.108 0.000 0.997 168 E CA 2.258 58.576 56.400 -0.136 0.000 0.801 168 E CB -0.085 29.341 29.700 -0.457 0.000 0.746 168 E HN 0.599 nan 8.360 nan 0.000 0.450 169 S N 0.475 116.192 115.700 0.028 0.000 2.368 169 S HA -0.108 4.365 4.470 0.004 0.000 0.224 169 S C 1.939 176.617 174.600 0.130 0.000 1.029 169 S CA 1.101 59.343 58.200 0.070 0.000 0.988 169 S CB -0.295 62.885 63.200 -0.032 0.000 0.838 169 S HN 0.259 nan 8.310 nan 0.000 0.462 170 L N 0.550 121.827 121.223 0.090 0.000 1.989 170 L HA -0.201 4.142 4.340 0.004 0.000 0.211 170 L C 2.540 179.480 176.870 0.115 0.000 1.071 170 L CA 1.975 56.859 54.840 0.073 0.000 0.749 170 L CB -0.769 41.310 42.059 0.033 0.000 0.890 170 L HN 0.384 nan 8.230 nan 0.000 0.431 171 H N -0.809 118.333 119.070 0.120 0.000 2.319 171 H HA -0.296 4.262 4.556 0.003 0.000 0.297 171 H C 2.327 177.756 175.328 0.169 0.000 1.097 171 H CA 2.328 58.477 56.048 0.167 0.000 1.285 171 H CB -0.106 29.852 29.762 0.327 0.000 1.368 171 H HN 0.349 nan 8.280 nan 0.000 0.495 172 H N -0.361 118.830 119.070 0.202 0.000 2.456 172 H HA -0.042 4.517 4.556 0.005 0.000 0.296 172 H C 1.741 177.078 175.328 0.015 0.000 1.079 172 H CA 1.577 57.702 56.048 0.129 0.000 1.322 172 H CB -0.163 29.695 29.762 0.160 0.000 1.388 172 H HN 0.400 nan 8.280 nan 0.000 0.538 173 L N -0.899 120.337 121.223 0.022 0.000 2.599 173 L HA 0.160 4.503 4.340 0.004 0.000 0.230 173 L C 1.734 178.546 176.870 -0.097 0.000 1.141 173 L CA 0.572 55.387 54.840 -0.040 0.000 0.877 173 L CB 0.127 42.194 42.059 0.013 0.000 1.009 173 L HN 0.615 nan 8.230 nan 0.000 0.447 174 G N 0.439 109.140 108.800 -0.165 0.000 2.157 174 G HA2 -0.275 3.688 3.960 0.004 0.000 0.248 174 G HA3 -0.275 3.688 3.960 0.004 0.000 0.248 174 G C 0.257 175.094 174.900 -0.105 0.000 0.979 174 G CA -0.300 44.703 45.100 -0.163 0.000 0.650 174 G HN 0.279 nan 8.290 nan 0.000 0.529 175 I N 1.675 122.199 120.570 -0.077 0.000 2.416 175 I HA 0.186 4.359 4.170 0.004 0.000 0.288 175 I C 0.929 177.018 176.117 -0.047 0.000 1.051 175 I CA -0.549 60.724 61.300 -0.045 0.000 1.375 175 I CB 0.933 38.914 38.000 -0.032 0.000 1.407 175 I HN -0.063 nan 8.210 nan 0.000 0.516 176 K N 4.005 124.386 120.400 -0.032 0.000 2.416 176 K HA 0.224 4.546 4.320 0.004 0.000 0.283 176 K C 0.167 176.671 176.600 -0.160 0.000 1.037 176 K CA -0.348 55.942 56.287 0.005 0.000 0.995 176 K CB 0.543 33.120 32.500 0.128 0.000 0.938 176 K HN 0.829 nan 8.250 nan 0.000 0.475 177 T N -0.824 113.697 114.554 -0.054 0.000 2.876 177 T HA 0.500 4.853 4.350 0.004 0.000 0.289 177 T C -0.218 174.478 174.700 -0.006 0.000 1.014 177 T CA -0.779 61.240 62.100 -0.134 0.000 0.986 177 T CB 1.707 70.582 68.868 0.011 0.000 1.021 177 T HN 0.367 nan 8.240 nan 0.000 0.458 178 T N 3.361 117.902 114.554 -0.021 0.000 2.797 178 T HA 0.592 4.945 4.350 0.004 0.000 0.279 178 T C -0.664 174.060 174.700 0.040 0.000 0.991 178 T CA -0.652 61.501 62.100 0.089 0.000 0.979 178 T CB 1.058 70.044 68.868 0.196 0.000 0.943 178 T HN 0.712 nan 8.240 nan 0.000 0.444 179 L N 4.611 125.858 121.223 0.039 0.000 2.325 179 L HA 0.618 4.960 4.340 0.004 0.000 0.281 179 L C -1.318 175.558 176.870 0.010 0.000 1.004 179 L CA -0.789 54.063 54.840 0.021 0.000 0.823 179 L CB 0.664 42.739 42.059 0.027 0.000 1.236 179 L HN 0.568 nan 8.230 nan 0.000 0.415 180 L N 4.392 125.616 121.223 0.001 0.000 2.282 180 L HA 0.628 4.970 4.340 0.004 0.000 0.288 180 L C -0.584 176.276 176.870 -0.016 0.000 1.033 180 L CA -0.519 54.316 54.840 -0.008 0.000 0.807 180 L CB 1.590 43.645 42.059 -0.007 0.000 1.209 180 L HN 0.530 nan 8.230 nan 0.000 0.423 181 E N 2.226 122.412 120.200 -0.023 0.000 2.272 181 E HA 0.258 4.610 4.350 0.004 0.000 0.269 181 E C -0.283 176.303 176.600 -0.023 0.000 0.877 181 E CA -0.663 55.724 56.400 -0.021 0.000 0.755 181 E CB 2.075 31.766 29.700 -0.016 0.000 1.192 181 E HN 0.430 nan 8.360 nan 0.000 0.422 182 L N 3.509 124.721 121.223 -0.017 0.000 2.179 182 L HA 0.454 4.797 4.340 0.004 0.000 0.208 182 L C 0.833 177.695 176.870 -0.014 0.000 1.096 182 L CA 1.555 56.385 54.840 -0.016 0.000 0.779 182 L CB -0.470 41.582 42.059 -0.013 0.000 0.922 182 L HN 0.598 nan 8.230 nan 0.000 0.443 183 A N 0.329 123.145 122.820 -0.008 0.000 2.409 183 A HA 0.073 4.396 4.320 0.004 0.000 0.246 183 A C 0.628 178.206 177.584 -0.011 0.000 1.099 183 A CA 0.359 52.395 52.037 -0.001 0.000 0.789 183 A CB -0.203 18.805 19.000 0.012 0.000 1.053 183 A HN 0.586 nan 8.150 nan 0.000 0.503 184 D N -1.112 119.287 120.400 -0.001 0.000 2.325 184 D HA 0.140 4.783 4.640 0.004 0.000 0.234 184 D C 0.201 176.504 176.300 0.004 0.000 1.122 184 D CA 0.358 54.349 54.000 -0.015 0.000 0.850 184 D CB -0.368 40.431 40.800 -0.001 0.000 0.921 184 D HN 0.651 nan 8.370 nan 0.000 0.513 185 Q N -1.371 118.453 119.800 0.040 0.000 2.578 185 Q HA 0.428 4.770 4.340 0.004 0.000 0.284 185 Q C -0.710 175.400 176.000 0.183 0.000 0.960 185 Q CA -1.260 54.664 55.803 0.202 0.000 0.809 185 Q CB 1.416 30.291 28.738 0.229 0.000 1.462 185 Q HN -0.043 nan 8.270 nan 0.000 0.392 186 V N -0.748 119.371 119.914 0.341 0.000 3.214 186 V HA 0.527 4.650 4.120 0.004 0.000 0.306 186 V C 0.540 176.712 176.094 0.131 0.000 1.078 186 V CA -0.508 61.904 62.300 0.186 0.000 1.077 186 V CB 0.768 32.713 31.823 0.204 0.000 1.121 186 V HN 1.075 nan 8.190 nan 0.000 0.468 187 M N 2.736 122.394 119.600 0.096 0.000 2.852 187 M HA -0.169 4.313 4.480 0.004 0.000 0.176 187 M C 1.002 177.343 176.300 0.067 0.000 1.160 187 M CA 1.259 56.611 55.300 0.086 0.000 0.702 187 M CB -1.632 31.012 32.600 0.074 0.000 1.193 187 M HN 1.445 nan 8.290 nan 0.000 0.775 188 T N -0.394 114.198 114.554 0.064 0.000 2.897 188 T HA -0.032 4.320 4.350 0.004 0.000 0.271 188 T C -0.778 173.941 174.700 0.032 0.000 1.084 188 T CA 1.070 63.197 62.100 0.045 0.000 1.123 188 T CB -0.789 68.102 68.868 0.038 0.000 0.865 188 T HN 0.505 nan 8.240 nan 0.000 0.496 189 P HA 0.032 nan 4.420 nan 0.000 0.218 189 P C 0.921 178.223 177.300 0.004 0.000 1.148 189 P CA 0.878 63.989 63.100 0.019 0.000 0.822 189 P CB -0.296 31.417 31.700 0.022 0.000 0.784 190 V N -3.024 116.896 119.914 0.011 0.000 2.863 190 V HA 0.331 4.453 4.120 0.004 0.000 0.307 190 V C 0.160 176.262 176.094 0.014 0.000 1.061 190 V CA -0.873 61.430 62.300 0.005 0.000 1.024 190 V CB 0.761 32.588 31.823 0.007 0.000 1.049 190 V HN -0.189 nan 8.190 nan 0.000 0.471 191 D N 1.878 122.291 120.400 0.022 0.000 2.384 191 D HA 0.161 4.803 4.640 0.004 0.000 0.244 191 D C 1.142 177.462 176.300 0.033 0.000 1.251 191 D CA -0.266 53.757 54.000 0.038 0.000 0.961 191 D CB 0.734 41.576 40.800 0.070 0.000 1.116 191 D HN 0.693 nan 8.370 nan 0.000 0.484 192 R N 0.643 121.168 120.500 0.043 0.000 2.091 192 R HA -0.164 4.178 4.340 0.004 0.000 0.238 192 R C 1.803 178.065 176.300 -0.064 0.000 1.136 192 R CA 1.432 57.548 56.100 0.026 0.000 0.959 192 R CB -0.022 30.311 30.300 0.055 0.000 0.856 192 R HN 0.518 nan 8.270 nan 0.000 0.437 193 E N 0.422 120.552 120.200 -0.118 0.000 2.106 193 E HA -0.199 4.154 4.350 0.004 0.000 0.192 193 E C 1.841 178.289 176.600 -0.254 0.000 0.984 193 E CA 1.001 57.207 56.400 -0.324 0.000 0.806 193 E CB -0.323 28.989 29.700 -0.647 0.000 0.750 193 E HN 0.286 nan 8.360 nan 0.000 0.458 194 M N 1.268 120.835 119.600 -0.054 0.000 2.132 194 M HA 0.052 4.534 4.480 0.004 0.000 0.263 194 M C 2.482 178.796 176.300 0.024 0.000 1.065 194 M CA 1.600 56.966 55.300 0.110 0.000 1.122 194 M CB -1.342 31.324 32.600 0.111 0.000 1.365 194 M HN 0.254 nan 8.290 nan 0.000 0.411 195 A N 0.393 123.143 122.820 -0.118 0.000 2.125 195 A HA 0.038 4.361 4.320 0.004 0.000 0.219 195 A C 2.392 179.555 177.584 -0.702 0.000 1.156 195 A CA 1.658 53.504 52.037 -0.319 0.000 0.671 195 A CB -1.350 17.509 19.000 -0.235 0.000 0.794 195 A HN 0.550 nan 8.150 nan 0.000 0.459 196 G N -1.075 107.440 108.800 -0.474 0.000 2.422 196 G HA2 -0.132 3.831 3.960 0.004 0.000 0.218 196 G HA3 -0.132 3.831 3.960 0.004 0.000 0.218 196 G C 1.291 176.048 174.900 -0.238 0.000 1.140 196 G CA 0.941 45.832 45.100 -0.349 0.000 0.775 196 G HN 0.508 nan 8.290 nan 0.000 0.545 197 F N 1.575 121.430 119.950 -0.158 0.000 2.171 197 F HA 0.046 4.575 4.527 0.003 0.000 0.300 197 F C 3.010 178.756 175.800 -0.090 0.000 1.090 197 F CA 0.893 58.764 58.000 -0.215 0.000 1.293 197 F CB -0.112 38.689 39.000 -0.331 0.000 1.013 197 F HN 0.232 nan 8.300 nan 0.000 0.486 198 A N -0.353 122.480 122.820 0.021 0.000 1.897 198 A HA -0.156 4.167 4.320 0.004 0.000 0.215 198 A C 1.788 179.438 177.584 0.111 0.000 1.181 198 A CA 1.539 53.600 52.037 0.040 0.000 0.620 198 A CB -1.303 17.687 19.000 -0.016 0.000 0.821 198 A HN 0.500 nan 8.150 nan 0.000 0.443 199 H N -0.927 118.193 119.070 0.083 0.000 2.289 199 H HA -0.244 4.314 4.556 0.004 0.000 0.294 199 H C 2.313 177.685 175.328 0.074 0.000 1.095 199 H CA 1.651 57.737 56.048 0.062 0.000 1.256 199 H CB -0.095 29.680 29.762 0.022 0.000 1.359 199 H HN 0.648 nan 8.280 nan 0.000 0.487 200 Q N 0.826 120.752 119.800 0.210 0.000 2.124 200 Q HA -0.154 4.189 4.340 0.004 0.000 0.202 200 Q C 2.437 178.519 176.000 0.137 0.000 0.977 200 Q CA 1.183 57.086 55.803 0.167 0.000 0.850 200 Q CB -0.073 28.801 28.738 0.227 0.000 0.901 200 Q HN 0.508 nan 8.270 nan 0.000 0.429 201 A N 0.256 123.168 122.820 0.154 0.000 1.968 201 A HA -0.094 4.228 4.320 0.004 0.000 0.217 201 A C 1.907 179.561 177.584 0.116 0.000 1.169 201 A CA 0.902 53.017 52.037 0.130 0.000 0.638 201 A CB -0.403 18.701 19.000 0.173 0.000 0.812 201 A HN 0.465 nan 8.150 nan 0.000 0.446 202 I N -0.914 119.770 120.570 0.190 0.000 2.315 202 I HA -0.212 3.961 4.170 0.004 0.000 0.248 202 I C 2.690 178.839 176.117 0.054 0.000 1.117 202 I CA 1.095 62.525 61.300 0.217 0.000 1.404 202 I CB -0.178 37.971 38.000 0.248 0.000 1.071 202 I HN 0.258 nan 8.210 nan 0.000 0.419 203 R N 0.248 120.780 120.500 0.053 0.000 2.119 203 R HA -0.095 4.248 4.340 0.004 0.000 0.222 203 R C 1.648 177.932 176.300 -0.027 0.000 1.088 203 R CA 1.011 57.120 56.100 0.016 0.000 0.984 203 R CB -0.296 30.022 30.300 0.030 0.000 0.884 203 R HN 0.244 nan 8.270 nan 0.000 0.447 204 D N 0.814 121.193 120.400 -0.035 0.000 2.228 204 D HA -0.145 4.497 4.640 0.004 0.000 0.203 204 D C 1.523 177.734 176.300 -0.149 0.000 0.988 204 D CA 1.088 55.049 54.000 -0.065 0.000 0.864 204 D CB 0.038 40.815 40.800 -0.038 0.000 0.928 204 D HN 0.105 nan 8.370 nan 0.000 0.469 205 Q N -0.909 118.715 119.800 -0.292 0.000 2.403 205 Q HA 0.195 4.537 4.340 0.004 0.000 0.203 205 Q C 1.335 177.218 176.000 -0.196 0.000 0.932 205 Q CA 0.624 56.155 55.803 -0.453 0.000 0.945 205 Q CB 0.836 28.853 28.738 -1.202 0.000 1.045 205 Q HN 0.342 nan 8.270 nan 0.000 0.511 206 G N 0.352 109.101 108.800 -0.086 0.000 2.157 206 G HA2 -0.254 3.709 3.960 0.004 0.000 0.248 206 G HA3 -0.254 3.709 3.960 0.004 0.000 0.248 206 G C 0.262 175.191 174.900 0.048 0.000 0.979 206 G CA 0.221 45.328 45.100 0.012 0.000 0.650 206 G HN 0.235 nan 8.290 nan 0.000 0.529 207 V N 1.345 121.275 119.914 0.027 0.000 2.637 207 V HA 0.364 4.487 4.120 0.004 0.000 0.296 207 V C 0.635 176.768 176.094 0.066 0.000 1.046 207 V CA 0.091 62.438 62.300 0.079 0.000 1.066 207 V CB 1.647 33.534 31.823 0.107 0.000 0.968 207 V HN 0.375 nan 8.190 nan 0.000 0.483 208 D N 4.991 125.439 120.400 0.079 0.000 2.374 208 D HA 0.167 4.810 4.640 0.004 0.000 0.240 208 D C -0.478 175.852 176.300 0.050 0.000 1.229 208 D CA 0.017 54.057 54.000 0.066 0.000 0.895 208 D CB 0.405 41.263 40.800 0.097 0.000 1.046 208 D HN 0.427 nan 8.370 nan 0.000 0.498 209 L N 5.007 126.247 121.223 0.027 0.000 2.265 209 L HA 0.423 4.765 4.340 0.004 0.000 0.289 209 L C -0.006 176.849 176.870 -0.026 0.000 1.033 209 L CA -0.619 54.224 54.840 0.005 0.000 0.814 209 L CB 0.543 42.600 42.059 -0.003 0.000 1.203 209 L HN 0.265 nan 8.230 nan 0.000 0.423 210 R N 5.556 126.040 120.500 -0.028 0.000 2.363 210 R HA 0.365 4.708 4.340 0.004 0.000 0.297 210 R C -1.171 175.095 176.300 -0.056 0.000 1.208 210 R CA -0.915 55.163 56.100 -0.037 0.000 1.121 210 R CB 1.163 31.453 30.300 -0.016 0.000 1.124 210 R HN 0.395 nan 8.270 nan 0.000 0.561 211 L N 0.406 121.573 121.223 -0.093 0.000 2.439 211 L HA 0.371 4.713 4.340 0.004 0.000 0.261 211 L C 1.530 178.360 176.870 -0.067 0.000 1.153 211 L CA 0.514 55.291 54.840 -0.105 0.000 0.808 211 L CB 0.835 42.780 42.059 -0.190 0.000 1.126 211 L HN 0.838 nan 8.230 nan 0.000 0.460 212 G N 0.705 109.474 108.800 -0.052 0.000 2.249 212 G HA2 -0.240 3.722 3.960 0.004 0.000 0.273 212 G HA3 -0.240 3.722 3.960 0.004 0.000 0.273 212 G C 0.189 175.073 174.900 -0.027 0.000 1.036 212 G CA 0.434 45.514 45.100 -0.034 0.000 0.824 212 G HN 0.657 nan 8.290 nan 0.000 0.504 213 T N -0.147 114.391 114.554 -0.027 0.000 2.928 213 T HA 0.739 5.092 4.350 0.004 0.000 0.296 213 T C 0.162 174.851 174.700 -0.018 0.000 1.000 213 T CA 0.322 62.409 62.100 -0.021 0.000 0.989 213 T CB 1.889 70.744 68.868 -0.022 0.000 1.005 213 T HN 1.365 nan 8.240 nan 0.000 0.442 214 A N 2.527 125.338 122.820 -0.015 0.000 2.320 214 A HA 0.824 5.146 4.320 0.004 0.000 0.334 214 A C -0.473 177.103 177.584 -0.014 0.000 1.147 214 A CA -0.746 51.282 52.037 -0.014 0.000 0.820 214 A CB 0.683 19.675 19.000 -0.013 0.000 1.218 214 A HN 0.725 nan 8.150 nan 0.000 0.482 215 L N 1.959 123.174 121.223 -0.014 0.000 2.369 215 L HA 0.324 4.667 4.340 0.004 0.000 0.279 215 L C 1.019 177.881 176.870 -0.014 0.000 1.108 215 L CA 0.887 55.718 54.840 -0.015 0.000 0.852 215 L CB 0.589 42.637 42.059 -0.018 0.000 1.169 215 L HN 0.680 nan 8.230 nan 0.000 0.452 216 S N 3.124 118.817 115.700 -0.012 0.000 2.427 216 S HA 0.256 4.728 4.470 0.004 0.000 0.224 216 S C -0.021 174.573 174.600 -0.010 0.000 1.047 216 S CA 0.305 58.499 58.200 -0.011 0.000 0.953 216 S CB 0.196 63.391 63.200 -0.009 0.000 0.824 216 S HN 0.751 nan 8.310 nan 0.000 0.502 217 E N -0.119 120.075 120.200 -0.010 0.000 2.390 217 E HA 0.493 4.846 4.350 0.004 0.000 0.277 217 E C -1.819 174.776 176.600 -0.009 0.000 0.939 217 E CA -0.506 55.889 56.400 -0.008 0.000 0.769 217 E CB 2.606 32.303 29.700 -0.004 0.000 1.251 217 E HN -0.105 nan 8.360 nan 0.000 0.450 218 V N 1.630 121.540 119.914 -0.007 0.000 2.409 218 V HA 0.330 4.453 4.120 0.004 0.000 0.291 218 V C -0.491 175.612 176.094 0.015 0.000 1.020 218 V CA -0.571 61.726 62.300 -0.005 0.000 0.848 218 V CB 1.626 33.441 31.823 -0.014 0.000 0.990 218 V HN 0.594 nan 8.190 nan 0.000 0.430 219 S N 5.195 120.904 115.700 0.017 0.000 2.448 219 S HA 0.488 4.961 4.470 0.004 0.000 0.320 219 S C -0.952 173.688 174.600 0.067 0.000 1.071 219 S CA -0.446 57.776 58.200 0.036 0.000 1.113 219 S CB 0.202 63.413 63.200 0.018 0.000 0.972 219 S HN 0.625 nan 8.310 nan 0.000 0.465 220 Y N 5.102 125.387 120.300 -0.025 0.000 2.316 220 Y HA 0.456 5.008 4.550 0.004 0.000 0.331 220 Y C -0.261 175.646 175.900 0.011 0.000 1.083 220 Y CA -0.400 57.687 58.100 -0.021 0.000 1.206 220 Y CB 0.793 39.238 38.460 -0.025 0.000 1.195 220 Y HN 0.655 nan 8.280 nan 0.000 0.497 221 Q N 6.132 125.538 119.800 -0.657 0.000 2.303 221 Q HA 0.421 4.764 4.340 0.004 0.000 0.267 221 Q C -1.154 174.484 176.000 -0.603 0.000 1.011 221 Q CA -1.070 54.444 55.803 -0.481 0.000 0.740 221 Q CB 2.350 31.008 28.738 -0.134 0.000 1.250 221 Q HN 0.613 nan 8.270 nan 0.000 0.458 222 V N 2.360 121.926 119.914 -0.580 0.000 2.740 222 V HA -0.033 4.090 4.120 0.004 0.000 0.303 222 V C -0.073 175.953 176.094 -0.114 0.000 1.054 222 V CA 0.293 62.402 62.300 -0.319 0.000 1.106 222 V CB 1.457 33.201 31.823 -0.131 0.000 0.957 222 V HN 0.763 nan 8.190 nan 0.000 0.486 223 Q N 3.782 123.568 119.800 -0.024 0.000 2.295 223 Q HA 0.232 4.575 4.340 0.004 0.000 0.259 223 Q C 0.781 176.796 176.000 0.025 0.000 0.976 223 Q CA 0.959 56.775 55.803 0.022 0.000 0.923 223 Q CB 1.367 30.141 28.738 0.060 0.000 1.185 223 Q HN 0.986 nan 8.270 nan 0.000 0.410 224 T N 1.073 115.648 114.554 0.036 0.000 3.040 224 T HA 0.057 4.409 4.350 0.004 0.000 0.252 224 T C 0.007 174.753 174.700 0.076 0.000 1.064 224 T CA 0.472 62.599 62.100 0.044 0.000 1.110 224 T CB -0.154 68.734 68.868 0.034 0.000 0.921 224 T HN 0.650 nan 8.240 nan 0.000 0.480 225 H N 0.818 119.884 119.070 -0.006 0.000 2.504 225 H HA 0.598 5.156 4.556 0.004 0.000 0.322 225 H C -1.252 174.073 175.328 -0.005 0.000 1.055 225 H CA -0.655 55.389 56.048 -0.007 0.000 1.231 225 H CB 1.309 31.064 29.762 -0.012 0.000 1.417 225 H HN 0.038 nan 8.280 nan 0.000 0.472 226 V N 5.515 125.175 119.914 -0.424 0.000 2.318 226 V HA 0.428 4.550 4.120 0.004 0.000 0.271 226 V C 0.510 176.311 176.094 -0.488 0.000 1.030 226 V CA -0.413 61.696 62.300 -0.318 0.000 0.844 226 V CB 0.345 32.061 31.823 -0.178 0.000 1.015 226 V HN 1.040 nan 8.190 nan 0.000 0.460 227 A N 4.866 127.497 122.820 -0.315 0.000 2.445 227 A HA 0.646 4.968 4.320 0.004 0.000 0.242 227 A C 0.577 178.093 177.584 -0.114 0.000 1.075 227 A CA 0.310 52.254 52.037 -0.154 0.000 0.777 227 A CB 0.313 19.319 19.000 0.009 0.000 1.013 227 A HN 1.155 nan 8.150 nan 0.000 0.493 228 S N 0.294 115.950 115.700 -0.072 0.000 2.564 228 S HA 0.437 4.910 4.470 0.004 0.000 0.274 228 S C -0.148 174.432 174.600 -0.033 0.000 1.124 228 S CA -0.645 57.522 58.200 -0.056 0.000 0.869 228 S CB 1.589 64.753 63.200 -0.060 0.000 1.105 228 S HN 0.556 nan 8.310 nan 0.000 0.472 229 D N 1.292 121.673 120.400 -0.033 0.000 2.264 229 D HA 0.001 4.644 4.640 0.004 0.000 0.208 229 D C 1.941 178.230 176.300 -0.018 0.000 0.966 229 D CA 1.384 55.369 54.000 -0.025 0.000 0.864 229 D CB -0.243 40.540 40.800 -0.027 0.000 0.933 229 D HN 0.710 nan 8.370 nan 0.000 0.499 230 A N 0.789 123.598 122.820 -0.019 0.000 2.014 230 A HA 0.117 4.439 4.320 0.004 0.000 0.218 230 A C 2.057 179.637 177.584 -0.008 0.000 1.163 230 A CA 1.314 53.342 52.037 -0.014 0.000 0.652 230 A CB -0.021 18.970 19.000 -0.016 0.000 0.808 230 A HN 0.188 nan 8.150 nan 0.000 0.449 231 A N -1.269 121.548 122.820 -0.005 0.000 2.379 231 A HA 0.461 4.784 4.320 0.004 0.000 0.236 231 A C 1.455 179.046 177.584 0.011 0.000 1.272 231 A CA 0.753 52.795 52.037 0.009 0.000 0.886 231 A CB -1.059 17.954 19.000 0.023 0.000 0.962 231 A HN 1.734 nan 8.150 nan 0.000 0.504 232 G N 0.251 109.052 108.800 0.002 0.000 2.356 232 G HA2 -0.249 3.714 3.960 0.004 0.000 0.296 232 G HA3 -0.249 3.714 3.960 0.004 0.000 0.296 232 G C -0.179 174.722 174.900 0.002 0.000 1.022 232 G CA 0.746 45.845 45.100 -0.001 0.000 0.961 232 G HN 0.682 nan 8.290 nan 0.000 0.510 233 E N -0.472 119.730 120.200 0.004 0.000 2.232 233 E HA 0.412 4.765 4.350 0.004 0.000 0.264 233 E C -0.538 176.052 176.600 -0.016 0.000 0.973 233 E CA -1.012 55.392 56.400 0.008 0.000 0.849 233 E CB 1.129 30.853 29.700 0.040 0.000 1.198 233 E HN 0.128 nan 8.360 nan 0.000 0.407 234 D N 1.019 121.405 120.400 -0.024 0.000 2.317 234 D HA 0.007 4.650 4.640 0.004 0.000 0.252 234 D C 0.451 176.701 176.300 -0.084 0.000 1.174 234 D CA 0.051 54.014 54.000 -0.061 0.000 0.866 234 D CB 1.005 41.768 40.800 -0.062 0.000 1.127 234 D HN 0.495 nan 8.370 nan 0.000 0.467 235 T N 0.670 115.160 114.554 -0.108 0.000 3.086 235 T HA 0.265 4.618 4.350 0.004 0.000 0.250 235 T C 1.547 176.145 174.700 -0.169 0.000 1.074 235 T CA 0.275 62.307 62.100 -0.113 0.000 0.988 235 T CB 0.335 69.154 68.868 -0.083 0.000 0.988 235 T HN 0.265 nan 8.240 nan 0.000 0.530 236 A N 1.513 124.161 122.820 -0.286 0.000 2.066 236 A HA 0.035 4.357 4.320 0.004 0.000 0.218 236 A C 1.390 178.768 177.584 -0.344 0.000 1.157 236 A CA 0.641 52.450 52.037 -0.381 0.000 0.670 236 A CB -0.418 18.248 19.000 -0.557 0.000 0.804 236 A HN 0.663 nan 8.150 nan 0.000 0.453 237 H N -1.137 117.876 119.070 -0.096 0.000 2.575 237 H HA 0.271 4.829 4.556 0.004 0.000 0.256 237 H C -0.030 175.077 175.328 -0.368 0.000 1.162 237 H CA -0.444 55.514 56.048 -0.151 0.000 0.969 237 H CB -0.394 29.355 29.762 -0.022 0.000 1.796 237 H HN 0.573 nan 8.280 nan 0.000 0.607 238 Q N 1.106 120.734 119.800 -0.286 0.000 2.312 238 Q HA 0.158 4.501 4.340 0.004 0.000 0.236 238 Q C -0.544 175.059 176.000 -0.661 0.000 0.965 238 Q CA -0.316 55.292 55.803 -0.324 0.000 0.894 238 Q CB 0.791 29.446 28.738 -0.140 0.000 1.225 238 Q HN 0.428 nan 8.270 nan 0.000 0.478 239 H N 4.230 123.348 119.070 0.081 0.000 2.854 239 H HA 0.158 4.716 4.556 0.003 0.000 0.275 239 H C 0.309 175.684 175.328 0.079 0.000 1.198 239 H CA -0.139 55.964 56.048 0.092 0.000 1.489 239 H CB 0.541 30.378 29.762 0.125 0.000 1.519 239 H HN 0.736 nan 8.280 nan 0.000 0.503 240 I N 1.192 121.824 120.570 0.104 0.000 2.676 240 I HA -0.155 4.017 4.170 0.004 0.000 0.259 240 I C 1.448 177.628 176.117 0.105 0.000 1.194 240 I CA 1.070 62.414 61.300 0.073 0.000 1.473 240 I CB 0.265 38.284 38.000 0.032 0.000 1.096 240 I HN 0.046 nan 8.210 nan 0.000 0.443 241 K N 1.138 121.626 120.400 0.147 0.000 2.404 241 K HA 0.307 4.630 4.320 0.004 0.000 0.194 241 K C 0.260 176.995 176.600 0.225 0.000 1.023 241 K CA 0.584 56.972 56.287 0.167 0.000 1.094 241 K CB 0.305 32.901 32.500 0.160 0.000 0.841 241 K HN 0.549 nan 8.250 nan 0.000 0.523 242 G N -0.900 108.021 108.800 0.201 0.000 2.331 242 G HA2 -0.090 3.872 3.960 0.004 0.000 0.479 242 G HA3 -0.090 3.872 3.960 0.004 0.000 0.479 242 G C -1.796 173.232 174.900 0.213 0.000 1.262 242 G CA -0.731 44.463 45.100 0.156 0.000 1.029 242 G HN 0.233 nan 8.290 nan 0.000 0.487 243 H N -0.704 118.373 119.070 0.011 0.000 2.894 243 H HA 0.648 5.207 4.556 0.004 0.000 0.367 243 H C -1.029 174.314 175.328 0.025 0.000 1.144 243 H CA -0.696 55.354 56.048 0.004 0.000 1.180 243 H CB 1.682 31.432 29.762 -0.020 0.000 1.758 243 H HN 0.503 nan 8.280 nan 0.000 0.541 244 L N 2.913 123.782 121.223 -0.589 0.000 2.322 244 L HA 0.294 4.637 4.340 0.004 0.000 0.281 244 L C 0.082 176.665 176.870 -0.478 0.000 1.014 244 L CA -0.632 53.993 54.840 -0.358 0.000 0.815 244 L CB 1.884 43.837 42.059 -0.177 0.000 1.247 244 L HN 0.377 nan 8.230 nan 0.000 0.421 245 S N 4.483 120.075 115.700 -0.179 0.000 2.530 245 S HA 0.652 5.124 4.470 0.004 0.000 0.322 245 S C -0.715 173.857 174.600 -0.047 0.000 1.085 245 S CA -0.590 57.563 58.200 -0.079 0.000 1.096 245 S CB 0.478 63.696 63.200 0.030 0.000 0.988 245 S HN 0.450 nan 8.310 nan 0.000 0.466 246 L N 4.348 125.544 121.223 -0.045 0.000 2.295 246 L HA 0.488 4.830 4.340 0.004 0.000 0.285 246 L C 0.174 177.033 176.870 -0.018 0.000 1.035 246 L CA -0.714 54.108 54.840 -0.030 0.000 0.806 246 L CB 1.852 43.894 42.059 -0.029 0.000 1.214 246 L HN 0.494 nan 8.230 nan 0.000 0.426 247 T N 4.322 118.868 114.554 -0.013 0.000 2.767 247 T HA 0.554 4.906 4.350 0.004 0.000 0.288 247 T C 0.180 174.873 174.700 -0.011 0.000 0.963 247 T CA -0.403 61.691 62.100 -0.010 0.000 1.019 247 T CB 0.918 69.782 68.868 -0.007 0.000 0.923 247 T HN 0.278 nan 8.240 nan 0.000 0.468 248 L N 1.813 123.029 121.223 -0.011 0.000 2.416 248 L HA 0.388 4.731 4.340 0.004 0.000 0.263 248 L C 2.036 178.900 176.870 -0.011 0.000 1.065 248 L CA -0.876 53.957 54.840 -0.011 0.000 0.798 248 L CB 0.710 42.763 42.059 -0.011 0.000 1.267 248 L HN 0.744 nan 8.230 nan 0.000 0.467 249 S N -0.230 115.464 115.700 -0.011 0.000 2.442 249 S HA -0.166 4.306 4.470 0.004 0.000 0.236 249 S C 0.962 175.556 174.600 -0.010 0.000 1.007 249 S CA 1.378 59.572 58.200 -0.011 0.000 0.965 249 S CB -0.743 62.450 63.200 -0.012 0.000 0.773 249 S HN 0.859 nan 8.310 nan 0.000 0.504 250 N N 0.529 119.222 118.700 -0.011 0.000 2.251 250 N HA 0.389 5.132 4.740 0.004 0.000 0.217 250 N C 1.089 176.593 175.510 -0.010 0.000 1.124 250 N CA 0.261 53.305 53.050 -0.010 0.000 0.843 250 N CB -0.192 38.288 38.487 -0.012 0.000 1.024 250 N HN 0.450 nan 8.380 nan 0.000 0.501 251 G N -0.387 108.407 108.800 -0.009 0.000 2.196 251 G HA2 -0.370 3.593 3.960 0.004 0.000 0.268 251 G HA3 -0.370 3.593 3.960 0.004 0.000 0.268 251 G C -0.282 174.612 174.900 -0.009 0.000 0.975 251 G CA 0.446 45.541 45.100 -0.008 0.000 0.648 251 G HN 0.554 nan 8.290 nan 0.000 0.538 252 E N -0.685 119.509 120.200 -0.010 0.000 2.404 252 E HA 0.483 4.836 4.350 0.004 0.000 0.261 252 E C -0.045 176.548 176.600 -0.012 0.000 1.074 252 E CA -0.588 55.805 56.400 -0.011 0.000 0.917 252 E CB 0.964 30.656 29.700 -0.013 0.000 0.965 252 E HN 0.111 nan 8.360 nan 0.000 0.433 253 L N 2.669 123.885 121.223 -0.012 0.000 2.309 253 L HA 0.363 4.706 4.340 0.004 0.000 0.282 253 L C -0.907 175.951 176.870 -0.020 0.000 1.036 253 L CA -0.146 54.687 54.840 -0.012 0.000 0.806 253 L CB 1.082 43.138 42.059 -0.005 0.000 1.220 253 L HN 0.429 nan 8.230 nan 0.000 0.429 254 L N 4.076 125.283 121.223 -0.026 0.000 2.349 254 L HA 0.463 4.806 4.340 0.004 0.000 0.278 254 L C -0.745 176.088 176.870 -0.062 0.000 0.996 254 L CA -0.739 54.073 54.840 -0.047 0.000 0.825 254 L CB 1.694 43.734 42.059 -0.032 0.000 1.243 254 L HN 0.527 nan 8.230 nan 0.000 0.412 255 E N 2.427 122.583 120.200 -0.073 0.000 2.197 255 E HA 0.501 4.853 4.350 0.004 0.000 0.281 255 E C -0.540 175.985 176.600 -0.124 0.000 0.995 255 E CA -0.172 56.206 56.400 -0.037 0.000 0.808 255 E CB 2.409 32.211 29.700 0.171 0.000 1.093 255 E HN 0.439 nan 8.360 nan 0.000 0.394 256 T N 0.781 115.203 114.554 -0.220 0.000 2.821 256 T HA 0.248 4.600 4.350 0.004 0.000 0.306 256 T C -0.710 173.900 174.700 -0.149 0.000 1.313 256 T CA -0.571 61.511 62.100 -0.030 0.000 1.012 256 T CB 1.095 70.030 68.868 0.111 0.000 1.298 256 T HN 0.189 nan 8.240 nan 0.000 0.502 257 D N 0.837 121.208 120.400 -0.048 0.000 2.389 257 D HA 0.286 4.929 4.640 0.004 0.000 0.206 257 D C 0.008 176.288 176.300 -0.035 0.000 1.055 257 D CA 0.260 54.199 54.000 -0.100 0.000 0.856 257 D CB 0.879 41.572 40.800 -0.178 0.000 0.957 257 D HN 0.278 nan 8.370 nan 0.000 0.509 258 L N 0.325 121.531 121.223 -0.028 0.000 2.591 258 L HA 0.421 4.763 4.340 0.004 0.000 0.257 258 L C -2.360 174.484 176.870 -0.043 0.000 0.935 258 L CA -0.601 54.222 54.840 -0.028 0.000 0.873 258 L CB 2.435 44.498 42.059 0.007 0.000 1.397 258 L HN -0.212 nan 8.230 nan 0.000 0.414 259 L N 5.184 126.364 121.223 -0.071 0.000 2.376 259 L HA 0.601 4.943 4.340 0.004 0.000 0.275 259 L C -1.430 175.403 176.870 -0.062 0.000 0.987 259 L CA -0.669 54.131 54.840 -0.067 0.000 0.828 259 L CB 1.757 43.763 42.059 -0.088 0.000 1.249 259 L HN 0.539 nan 8.230 nan 0.000 0.409 260 I N 5.568 126.118 120.570 -0.034 0.000 2.355 260 I HA 0.349 4.522 4.170 0.004 0.000 0.288 260 I C -0.045 176.053 176.117 -0.031 0.000 0.999 260 I CA -0.568 60.721 61.300 -0.018 0.000 1.163 260 I CB 1.713 39.705 38.000 -0.013 0.000 1.316 260 I HN 0.532 nan 8.210 nan 0.000 0.454 261 M N 5.870 125.452 119.600 -0.030 0.000 2.113 261 M HA 0.469 4.951 4.480 0.004 0.000 0.352 261 M C 0.148 176.422 176.300 -0.044 0.000 1.170 261 M CA -0.349 54.929 55.300 -0.037 0.000 1.053 261 M CB 1.153 33.732 32.600 -0.036 0.000 1.601 261 M HN 0.631 nan 8.290 nan 0.000 0.459 262 A N 4.698 127.483 122.820 -0.059 0.000 3.410 262 A HA 0.515 4.838 4.320 0.004 0.000 0.276 262 A C 0.357 177.886 177.584 -0.091 0.000 0.995 262 A CA -0.481 51.503 52.037 -0.089 0.000 0.934 262 A CB -0.382 18.551 19.000 -0.112 0.000 1.191 262 A HN 0.918 nan 8.150 nan 0.000 0.511 263 I N -2.996 117.533 120.570 -0.069 0.000 3.927 263 I HA 0.656 4.829 4.170 0.004 0.000 0.332 263 I C 0.641 176.726 176.117 -0.052 0.000 1.485 263 I CA 0.107 61.374 61.300 -0.055 0.000 1.131 263 I CB 0.425 38.402 38.000 -0.038 0.000 1.092 263 I HN 0.595 nan 8.210 nan 0.000 0.410 264 G N 1.091 109.849 108.800 -0.069 0.000 2.343 264 G HA2 0.255 4.217 3.960 0.004 0.000 0.465 264 G HA3 0.255 4.217 3.960 0.004 0.000 0.465 264 G C -1.110 173.765 174.900 -0.041 0.000 1.282 264 G CA -0.406 44.659 45.100 -0.058 0.000 0.996 264 G HN 0.692 nan 8.290 nan 0.000 0.521 265 V N -2.473 117.429 119.914 -0.019 0.000 2.823 265 V HA 1.006 5.129 4.120 0.004 0.000 0.312 265 V C -0.238 175.858 176.094 0.003 0.000 1.072 265 V CA -0.797 61.499 62.300 -0.006 0.000 0.937 265 V CB 1.685 33.512 31.823 0.006 0.000 1.013 265 V HN 1.603 nan 8.190 nan 0.000 0.430 266 R N 2.359 122.861 120.500 0.003 0.000 2.670 266 R HA 0.805 5.147 4.340 0.004 0.000 0.289 266 R C -3.071 173.231 176.300 0.005 0.000 0.965 266 R CA -2.025 54.078 56.100 0.004 0.000 0.899 266 R CB 1.212 31.511 30.300 -0.000 0.000 1.173 266 R HN 0.478 nan 8.270 nan 0.000 0.456 267 P HA -0.121 nan 4.420 nan 0.000 0.261 267 P C -0.696 176.602 177.300 -0.002 0.000 1.173 267 P CA 0.426 63.527 63.100 0.001 0.000 0.760 267 P CB 0.412 32.111 31.700 -0.002 0.000 0.783 268 E N 2.350 122.549 120.200 -0.002 0.000 2.159 268 E HA 0.051 4.404 4.350 0.004 0.000 0.272 268 E C 0.754 177.346 176.600 -0.013 0.000 1.138 268 E CA 0.585 56.981 56.400 -0.005 0.000 0.915 268 E CB 0.000 29.699 29.700 -0.001 0.000 1.028 268 E HN 0.493 nan 8.360 nan 0.000 0.423 269 T N -0.849 113.697 114.554 -0.015 0.000 3.058 269 T HA -0.009 4.344 4.350 0.004 0.000 0.278 269 T C 1.355 176.041 174.700 -0.022 0.000 0.974 269 T CA -0.351 61.738 62.100 -0.019 0.000 0.893 269 T CB 0.373 69.231 68.868 -0.016 0.000 1.138 269 T HN 0.074 nan 8.240 nan 0.000 0.529 270 Q N 1.707 121.493 119.800 -0.022 0.000 2.061 270 Q HA 0.087 4.429 4.340 0.004 0.000 0.204 270 Q C 1.999 177.979 176.000 -0.033 0.000 0.984 270 Q CA 1.685 57.473 55.803 -0.025 0.000 0.846 270 Q CB -0.823 27.901 28.738 -0.025 0.000 0.902 270 Q HN 0.609 nan 8.270 nan 0.000 0.421 271 L N -0.577 120.623 121.223 -0.039 0.000 2.017 271 L HA -0.205 4.138 4.340 0.004 0.000 0.208 271 L C 2.340 179.184 176.870 -0.044 0.000 1.073 271 L CA 1.175 55.986 54.840 -0.049 0.000 0.745 271 L CB -0.799 41.222 42.059 -0.063 0.000 0.894 271 L HN 0.323 nan 8.230 nan 0.000 0.432 272 A N 0.088 122.884 122.820 -0.040 0.000 1.883 272 A HA -0.237 4.086 4.320 0.004 0.000 0.217 272 A C 2.348 179.915 177.584 -0.029 0.000 1.186 272 A CA 1.719 53.734 52.037 -0.036 0.000 0.624 272 A CB -0.488 18.492 19.000 -0.034 0.000 0.822 272 A HN 0.315 nan 8.150 nan 0.000 0.444 273 R N -0.342 120.143 120.500 -0.026 0.000 2.073 273 R HA -0.116 4.226 4.340 0.004 0.000 0.234 273 R C 1.745 178.032 176.300 -0.022 0.000 1.134 273 R CA 1.517 57.603 56.100 -0.022 0.000 0.952 273 R CB -0.449 29.839 30.300 -0.020 0.000 0.850 273 R HN 0.459 nan 8.270 nan 0.000 0.433 274 D N 0.395 120.780 120.400 -0.025 0.000 2.203 274 D HA -0.178 4.465 4.640 0.004 0.000 0.199 274 D C 1.388 177.674 176.300 -0.022 0.000 0.997 274 D CA 1.683 55.668 54.000 -0.025 0.000 0.863 274 D CB -0.137 40.645 40.800 -0.030 0.000 0.928 274 D HN 0.334 nan 8.370 nan 0.000 0.458 275 A N -0.741 122.066 122.820 -0.023 0.000 2.275 275 A HA 0.463 4.785 4.320 0.004 0.000 0.212 275 A C 1.691 179.268 177.584 -0.012 0.000 1.201 275 A CA 0.866 52.894 52.037 -0.015 0.000 0.843 275 A CB -0.048 18.943 19.000 -0.016 0.000 0.873 275 A HN 0.236 nan 8.150 nan 0.000 0.492 276 G N -0.695 108.096 108.800 -0.016 0.000 2.137 276 G HA2 -0.205 3.758 3.960 0.004 0.000 0.237 276 G HA3 -0.205 3.758 3.960 0.004 0.000 0.237 276 G C 0.035 174.924 174.900 -0.017 0.000 1.002 276 G CA 0.269 45.360 45.100 -0.015 0.000 0.702 276 G HN 0.435 nan 8.290 nan 0.000 0.515 277 L N 0.388 121.598 121.223 -0.022 0.000 2.436 277 L HA 0.603 4.945 4.340 0.004 0.000 0.265 277 L C 1.372 178.227 176.870 -0.024 0.000 1.168 277 L CA -0.252 54.572 54.840 -0.026 0.000 0.815 277 L CB 0.838 42.877 42.059 -0.033 0.000 1.109 277 L HN 0.365 nan 8.230 nan 0.000 0.462 278 A N 3.748 126.552 122.820 -0.026 0.000 2.511 278 A HA 0.410 4.732 4.320 0.004 0.000 0.242 278 A C -0.261 177.310 177.584 -0.021 0.000 1.069 278 A CA -0.056 51.968 52.037 -0.022 0.000 0.763 278 A CB -0.110 18.877 19.000 -0.022 0.000 1.001 278 A HN 0.436 nan 8.150 nan 0.000 0.498 279 I N 2.036 122.596 120.570 -0.017 0.000 2.474 279 I HA 0.426 4.598 4.170 0.004 0.000 0.294 279 I C 1.038 177.148 176.117 -0.012 0.000 1.005 279 I CA -0.169 61.122 61.300 -0.015 0.000 1.113 279 I CB 1.043 39.035 38.000 -0.014 0.000 1.289 279 I HN 0.748 nan 8.210 nan 0.000 0.436 280 G N 3.772 112.567 108.800 -0.009 0.000 2.588 280 G HA2 0.246 4.208 3.960 0.004 0.000 0.281 280 G HA3 0.246 4.208 3.960 0.004 0.000 0.281 280 G C 0.640 175.537 174.900 -0.006 0.000 1.236 280 G CA -0.241 44.855 45.100 -0.006 0.000 0.969 280 G HN 0.673 nan 8.290 nan 0.000 0.504 281 E N -0.455 119.742 120.200 -0.004 0.000 2.338 281 E HA -0.082 4.270 4.350 0.004 0.000 0.197 281 E C 1.819 178.417 176.600 -0.003 0.000 1.007 281 E CA 0.367 56.764 56.400 -0.004 0.000 0.849 281 E CB 0.030 29.727 29.700 -0.004 0.000 0.774 281 E HN 0.162 nan 8.360 nan 0.000 0.506 282 L N -0.400 120.822 121.223 -0.002 0.000 2.592 282 L HA 0.202 4.544 4.340 0.004 0.000 0.227 282 L C 1.471 178.341 176.870 -0.001 0.000 1.127 282 L CA 0.835 55.675 54.840 0.000 0.000 0.884 282 L CB -0.252 41.809 42.059 0.004 0.000 1.065 282 L HN 0.225 nan 8.230 nan 0.000 0.457 283 G N -1.262 107.536 108.800 -0.003 0.000 2.157 283 G HA2 -0.193 3.770 3.960 0.004 0.000 0.248 283 G HA3 -0.193 3.770 3.960 0.004 0.000 0.248 283 G C 0.669 175.566 174.900 -0.005 0.000 0.979 283 G CA -0.031 45.066 45.100 -0.005 0.000 0.650 283 G HN 0.655 nan 8.290 nan 0.000 0.529 284 G N -0.645 108.153 108.800 -0.004 0.000 2.461 284 G HA2 0.668 4.631 3.960 0.004 0.000 0.329 284 G HA3 0.668 4.631 3.960 0.004 0.000 0.329 284 G C 0.379 175.273 174.900 -0.010 0.000 1.170 284 G CA -0.935 44.161 45.100 -0.006 0.000 0.935 284 G HN 0.674 nan 8.290 nan 0.000 0.492 285 I N 0.181 120.742 120.570 -0.015 0.000 2.845 285 I HA -0.009 4.164 4.170 0.004 0.000 0.296 285 I C 0.860 176.966 176.117 -0.018 0.000 1.216 285 I CA 0.541 61.829 61.300 -0.019 0.000 1.438 285 I CB 0.549 38.534 38.000 -0.025 0.000 1.342 285 I HN 0.278 nan 8.210 nan 0.000 0.577 286 K N 6.653 127.041 120.400 -0.020 0.000 2.227 286 K HA 0.556 4.878 4.320 0.004 0.000 0.280 286 K C -0.946 175.639 176.600 -0.023 0.000 1.041 286 K CA -0.594 55.683 56.287 -0.016 0.000 0.905 286 K CB 1.008 33.499 32.500 -0.016 0.000 1.068 286 K HN 0.507 nan 8.250 nan 0.000 0.470 287 V N 1.183 121.087 119.914 -0.016 0.000 2.876 287 V HA 0.502 4.624 4.120 0.004 0.000 0.312 287 V C -0.570 175.525 176.094 0.001 0.000 1.085 287 V CA -1.286 61.002 62.300 -0.020 0.000 0.945 287 V CB 1.533 33.346 31.823 -0.016 0.000 1.017 287 V HN 0.946 nan 8.190 nan 0.000 0.428 288 N N 2.863 121.561 118.700 -0.003 0.000 2.364 288 N HA 0.483 5.226 4.740 0.004 0.000 0.264 288 N C 1.078 176.624 175.510 0.061 0.000 1.263 288 N CA 0.030 53.092 53.050 0.020 0.000 0.959 288 N CB 0.771 39.261 38.487 0.005 0.000 1.204 288 N HN 1.004 nan 8.380 nan 0.000 0.550 289 A N -0.360 122.509 122.820 0.081 0.000 2.125 289 A HA -0.074 4.248 4.320 0.004 0.000 0.219 289 A C 1.870 179.544 177.584 0.150 0.000 1.156 289 A CA 1.032 53.149 52.037 0.134 0.000 0.671 289 A CB -0.862 18.206 19.000 0.113 0.000 0.794 289 A HN 0.719 nan 8.150 nan 0.000 0.459 290 M N -1.113 118.560 119.600 0.122 0.000 2.659 290 M HA 0.065 4.547 4.480 0.004 0.000 0.243 290 M C 0.151 176.589 176.300 0.230 0.000 1.111 290 M CA 0.273 55.675 55.300 0.171 0.000 1.070 290 M CB 0.023 32.723 32.600 0.166 0.000 1.525 290 M HN 0.291 nan 8.290 nan 0.000 0.517 291 M N -0.459 119.231 119.600 0.151 0.000 2.939 291 M HA -0.205 4.278 4.480 0.004 0.000 0.202 291 M C 0.163 176.501 176.300 0.062 0.000 0.592 291 M CA 1.095 56.473 55.300 0.129 0.000 0.749 291 M CB -2.900 29.794 32.600 0.156 0.000 2.692 291 M HN 0.570 nan 8.290 nan 0.000 0.382 292 Q N 1.039 120.772 119.800 -0.112 0.000 2.259 292 Q HA 0.600 4.943 4.340 0.004 0.000 0.249 292 Q C 0.573 176.446 176.000 -0.212 0.000 0.914 292 Q CA 0.200 55.761 55.803 -0.405 0.000 0.904 292 Q CB 1.635 29.976 28.738 -0.661 0.000 1.213 292 Q HN 0.439 nan 8.270 nan 0.000 0.428 293 T N -0.590 113.837 114.554 -0.212 0.000 2.753 293 T HA 0.067 4.420 4.350 0.004 0.000 0.309 293 T C 1.420 176.058 174.700 -0.103 0.000 1.043 293 T CA -0.011 62.018 62.100 -0.119 0.000 0.964 293 T CB 0.327 69.138 68.868 -0.094 0.000 1.206 293 T HN 0.779 nan 8.240 nan 0.000 0.528 294 S N -0.849 114.810 115.700 -0.068 0.000 2.465 294 S HA -0.086 4.386 4.470 0.004 0.000 0.241 294 S C 0.522 175.087 174.600 -0.058 0.000 1.000 294 S CA 0.822 58.989 58.200 -0.055 0.000 0.964 294 S CB -0.642 62.536 63.200 -0.037 0.000 0.763 294 S HN 0.861 nan 8.310 nan 0.000 0.512 295 D N 1.769 122.127 120.400 -0.069 0.000 2.256 295 D HA 0.325 4.967 4.640 0.004 0.000 0.240 295 D C -1.971 174.268 176.300 -0.102 0.000 1.062 295 D CA -2.509 51.458 54.000 -0.056 0.000 0.832 295 D CB 2.163 42.951 40.800 -0.019 0.000 1.135 295 D HN -0.040 nan 8.370 nan 0.000 0.484 296 P HA 0.011 nan 4.420 nan 0.000 0.225 296 P C 0.780 177.992 177.300 -0.146 0.000 1.156 296 P CA 0.432 63.447 63.100 -0.142 0.000 0.787 296 P CB 0.253 31.909 31.700 -0.074 0.000 0.802 297 A N -0.594 122.207 122.820 -0.032 0.000 2.238 297 A HA 0.147 4.469 4.320 0.004 0.000 0.208 297 A C 1.153 178.789 177.584 0.086 0.000 1.177 297 A CA 0.232 52.317 52.037 0.079 0.000 0.804 297 A CB -0.742 18.352 19.000 0.156 0.000 0.823 297 A HN 0.159 nan 8.150 nan 0.000 0.482 298 I N -0.193 120.340 120.570 -0.061 0.000 2.389 298 I HA 0.376 4.548 4.170 0.004 0.000 0.288 298 I C -1.091 174.919 176.117 -0.178 0.000 0.999 298 I CA -0.758 60.506 61.300 -0.060 0.000 1.129 298 I CB 1.272 39.232 38.000 -0.068 0.000 1.288 298 I HN 0.107 nan 8.210 nan 0.000 0.444 299 Y N 4.273 124.542 120.300 -0.051 0.000 2.419 299 Y HA 0.772 5.324 4.550 0.004 0.000 0.328 299 Y C 0.383 176.249 175.900 -0.056 0.000 1.162 299 Y CA -0.562 57.511 58.100 -0.045 0.000 1.174 299 Y CB 1.932 40.368 38.460 -0.040 0.000 1.228 299 Y HN 0.598 nan 8.280 nan 0.000 0.473 300 A N 1.504 124.375 122.820 0.084 0.000 2.515 300 A HA 0.868 5.190 4.320 0.004 0.000 0.298 300 A C -1.333 176.255 177.584 0.006 0.000 1.059 300 A CA -0.551 51.502 52.037 0.026 0.000 0.698 300 A CB 1.211 20.203 19.000 -0.013 0.000 1.289 300 A HN 0.889 nan 8.150 nan 0.000 0.404 301 V N -1.325 118.576 119.914 -0.022 0.000 3.181 301 V HA 1.016 5.139 4.120 0.004 0.000 0.308 301 V C 0.496 176.553 176.094 -0.063 0.000 1.214 301 V CA 0.170 62.433 62.300 -0.063 0.000 1.053 301 V CB 0.859 32.641 31.823 -0.068 0.000 1.069 301 V HN 2.945 nan 8.190 nan 0.000 0.441 302 G N 1.243 109.992 108.800 -0.085 0.000 2.527 302 G HA2 -0.185 3.778 3.960 0.004 0.000 0.227 302 G HA3 -0.185 3.778 3.960 0.004 0.000 0.227 302 G C 0.002 174.878 174.900 -0.040 0.000 1.291 302 G CA 0.623 45.686 45.100 -0.061 0.000 0.904 302 G HN 1.050 nan 8.290 nan 0.000 0.577 303 D N 0.750 121.138 120.400 -0.019 0.000 2.310 303 D HA 0.223 4.866 4.640 0.004 0.000 0.212 303 D C 2.534 178.832 176.300 -0.003 0.000 0.965 303 D CA 1.734 55.734 54.000 -0.000 0.000 0.879 303 D CB -0.419 40.389 40.800 0.014 0.000 0.921 303 D HN 0.860 nan 8.370 nan 0.000 0.510 304 A N 0.222 123.035 122.820 -0.012 0.000 2.119 304 A HA 0.105 4.427 4.320 0.004 0.000 0.216 304 A C 1.164 178.738 177.584 -0.016 0.000 1.152 304 A CA 0.381 52.411 52.037 -0.012 0.000 0.708 304 A CB -0.105 18.887 19.000 -0.015 0.000 0.805 304 A HN 0.148 nan 8.150 nan 0.000 0.460 305 V N -2.708 117.193 119.914 -0.023 0.000 2.850 305 V HA 0.546 4.669 4.120 0.004 0.000 0.315 305 V C -0.532 175.553 176.094 -0.015 0.000 1.064 305 V CA -1.212 61.073 62.300 -0.025 0.000 0.979 305 V CB 1.447 33.246 31.823 -0.040 0.000 1.039 305 V HN 0.325 nan 8.190 nan 0.000 0.452 306 E N 1.429 121.625 120.200 -0.007 0.000 2.331 306 E HA 0.465 4.817 4.350 0.004 0.000 0.272 306 E C -0.702 175.909 176.600 0.018 0.000 1.036 306 E CA -0.241 56.163 56.400 0.007 0.000 0.864 306 E CB 1.478 31.184 29.700 0.009 0.000 1.035 306 E HN 0.812 nan 8.360 nan 0.000 0.408 307 E N 1.039 121.264 120.200 0.042 0.000 2.320 307 E HA 0.180 4.533 4.350 0.004 0.000 0.264 307 E C -0.908 175.752 176.600 0.100 0.000 0.923 307 E CA -0.749 55.704 56.400 0.089 0.000 0.796 307 E CB 1.546 31.320 29.700 0.124 0.000 1.262 307 E HN 0.269 nan 8.360 nan 0.000 0.428 308 Q N 1.478 121.360 119.800 0.137 0.000 2.279 308 Q HA 0.097 4.440 4.340 0.004 0.000 0.256 308 Q C -1.102 174.964 176.000 0.109 0.000 0.937 308 Q CA -0.181 55.681 55.803 0.098 0.000 0.933 308 Q CB 1.219 30.010 28.738 0.089 0.000 1.189 308 Q HN 0.510 nan 8.270 nan 0.000 0.417 309 D N 1.344 121.787 120.400 0.072 0.000 2.417 309 D HA -0.075 4.567 4.640 0.004 0.000 0.250 309 D C 0.544 176.895 176.300 0.085 0.000 1.166 309 D CA 0.069 54.118 54.000 0.083 0.000 0.881 309 D CB 0.455 41.282 40.800 0.045 0.000 1.164 309 D HN 0.444 nan 8.370 nan 0.000 0.467 310 F N 3.860 123.818 119.950 0.013 0.000 2.102 310 F HA -0.155 4.375 4.527 0.004 0.000 0.298 310 F C 1.705 177.516 175.800 0.018 0.000 1.105 310 F CA 1.237 59.237 58.000 0.000 0.000 1.239 310 F CB -0.127 38.867 39.000 -0.010 0.000 0.991 310 F HN 0.352 nan 8.300 nan 0.000 0.474 311 V N -0.091 119.902 119.914 0.131 0.000 2.307 311 V HA -0.257 3.866 4.120 0.004 0.000 0.245 311 V C 2.375 178.448 176.094 -0.034 0.000 1.045 311 V CA 2.383 64.722 62.300 0.064 0.000 1.024 311 V CB -1.174 30.750 31.823 0.168 0.000 0.651 311 V HN 0.628 nan 8.190 nan 0.000 0.449 312 T N -3.749 110.783 114.554 -0.036 0.000 2.990 312 T HA 0.341 4.694 4.350 0.004 0.000 0.250 312 T C 1.586 176.252 174.700 -0.056 0.000 1.041 312 T CA 0.959 63.026 62.100 -0.054 0.000 1.010 312 T CB 0.840 69.674 68.868 -0.056 0.000 1.003 312 T HN 0.968 nan 8.240 nan 0.000 0.499 313 G N 1.371 110.138 108.800 -0.054 0.000 2.162 313 G HA2 -0.227 3.735 3.960 0.004 0.000 0.260 313 G HA3 -0.227 3.735 3.960 0.004 0.000 0.260 313 G C -0.001 174.888 174.900 -0.018 0.000 0.976 313 G CA 0.111 45.184 45.100 -0.046 0.000 0.655 313 G HN 0.641 nan 8.290 nan 0.000 0.533 314 Q N 0.011 119.804 119.800 -0.013 0.000 2.317 314 Q HA 0.639 4.982 4.340 0.004 0.000 0.229 314 Q C 0.811 176.817 176.000 0.010 0.000 0.984 314 Q CA 0.175 55.975 55.803 -0.005 0.000 0.911 314 Q CB 1.149 29.880 28.738 -0.013 0.000 1.217 314 Q HN 0.867 nan 8.270 nan 0.000 0.501 315 A N 0.916 123.743 122.820 0.011 0.000 2.540 315 A HA 0.258 4.580 4.320 0.004 0.000 0.239 315 A C 0.347 177.943 177.584 0.020 0.000 1.061 315 A CA -0.054 51.994 52.037 0.019 0.000 0.758 315 A CB -0.490 18.518 19.000 0.012 0.000 0.991 315 A HN 0.810 nan 8.150 nan 0.000 0.502 316 C N 0.952 120.270 119.300 0.032 0.000 3.241 316 C HA 0.786 5.249 4.460 0.004 0.000 0.312 316 C C -0.725 174.285 174.990 0.033 0.000 1.350 316 C CA -1.141 57.896 59.018 0.031 0.000 1.415 316 C CB 0.236 27.999 27.740 0.039 0.000 1.770 316 C HN 0.782 nan 8.230 nan 0.000 0.466 317 L N 1.895 123.136 121.223 0.030 0.000 2.296 317 L HA 0.757 5.099 4.340 0.004 0.000 0.286 317 L C -0.647 176.249 176.870 0.042 0.000 1.023 317 L CA -0.423 54.436 54.840 0.032 0.000 0.812 317 L CB 1.680 43.755 42.059 0.027 0.000 1.223 317 L HN 0.645 nan 8.230 nan 0.000 0.421 318 V N 4.350 124.290 119.914 0.045 0.000 2.501 318 V HA 0.260 4.382 4.120 0.004 0.000 0.277 318 V C -2.256 173.866 176.094 0.047 0.000 1.004 318 V CA -0.862 61.469 62.300 0.051 0.000 0.862 318 V CB 1.735 33.590 31.823 0.054 0.000 1.035 318 V HN 0.605 nan 8.190 nan 0.000 0.448 319 P HA 0.484 nan 4.420 nan 0.000 0.226 319 P C -0.738 176.607 177.300 0.076 0.000 1.832 319 P CA -0.000 63.141 63.100 0.069 0.000 1.092 319 P CB 0.516 32.272 31.700 0.093 0.000 1.873 320 L N 0.526 121.763 121.223 0.023 0.000 2.309 320 L HA 0.707 5.050 4.340 0.004 0.000 0.261 320 L C 1.411 178.269 176.870 -0.020 0.000 1.021 320 L CA -0.981 53.849 54.840 -0.017 0.000 0.823 320 L CB 1.613 43.637 42.059 -0.058 0.000 1.366 320 L HN -0.043 nan 8.230 nan 0.000 0.423 321 A N 0.624 123.424 122.820 -0.034 0.000 1.911 321 A HA 0.126 4.448 4.320 0.004 0.000 0.212 321 A C 1.918 179.485 177.584 -0.029 0.000 1.189 321 A CA 1.153 53.171 52.037 -0.032 0.000 0.639 321 A CB -0.905 18.075 19.000 -0.033 0.000 0.839 321 A HN 0.933 nan 8.150 nan 0.000 0.449 322 G N 0.888 109.673 108.800 -0.025 0.000 2.586 322 G HA2 -0.218 3.745 3.960 0.004 0.000 0.218 322 G HA3 -0.218 3.745 3.960 0.004 0.000 0.218 322 G C -0.221 174.687 174.900 0.013 0.000 1.216 322 G CA 1.500 46.594 45.100 -0.010 0.000 0.786 322 G HN 0.465 nan 8.290 nan 0.000 0.583 323 P HA -0.071 nan 4.420 nan 0.000 0.216 323 P C 2.187 179.463 177.300 -0.039 0.000 1.153 323 P CA 2.092 65.218 63.100 0.043 0.000 0.858 323 P CB -0.224 31.513 31.700 0.062 0.000 0.789 324 A N -0.613 122.180 122.820 -0.045 0.000 1.933 324 A HA -0.228 4.095 4.320 0.004 0.000 0.218 324 A C 2.237 179.788 177.584 -0.055 0.000 1.175 324 A CA 1.713 53.712 52.037 -0.064 0.000 0.628 324 A CB -1.331 17.638 19.000 -0.052 0.000 0.814 324 A HN 0.171 nan 8.150 nan 0.000 0.444 325 N N -0.679 117.999 118.700 -0.037 0.000 2.135 325 N HA -0.089 4.654 4.740 0.004 0.000 0.186 325 N C 1.995 177.494 175.510 -0.018 0.000 1.027 325 N CA 1.139 54.171 53.050 -0.029 0.000 0.849 325 N CB -0.198 38.276 38.487 -0.023 0.000 1.002 325 N HN 0.476 nan 8.380 nan 0.000 0.425 326 R N 1.138 121.640 120.500 0.004 0.000 2.092 326 R HA -0.034 4.309 4.340 0.004 0.000 0.231 326 R C 2.246 178.563 176.300 0.028 0.000 1.119 326 R CA 0.925 57.046 56.100 0.036 0.000 0.970 326 R CB -0.148 30.205 30.300 0.089 0.000 0.864 326 R HN 0.343 nan 8.270 nan 0.000 0.440 327 Q N -0.409 119.369 119.800 -0.036 0.000 2.096 327 Q HA -0.142 4.200 4.340 0.004 0.000 0.204 327 Q C 2.199 178.161 176.000 -0.062 0.000 0.982 327 Q CA 1.602 57.340 55.803 -0.108 0.000 0.850 327 Q CB -0.284 28.314 28.738 -0.234 0.000 0.901 327 Q HN 0.489 nan 8.270 nan 0.000 0.422 328 G N 1.233 109.999 108.800 -0.057 0.000 2.421 328 G HA2 -0.322 3.641 3.960 0.004 0.000 0.216 328 G HA3 -0.322 3.641 3.960 0.004 0.000 0.216 328 G C 1.354 176.227 174.900 -0.045 0.000 1.171 328 G CA 0.944 46.013 45.100 -0.052 0.000 0.775 328 G HN 0.302 nan 8.290 nan 0.000 0.543 329 R N -0.265 120.217 120.500 -0.031 0.000 2.105 329 R HA 0.037 4.380 4.340 0.004 0.000 0.239 329 R C 2.403 178.695 176.300 -0.015 0.000 1.135 329 R CA 1.805 57.890 56.100 -0.025 0.000 0.967 329 R CB -0.383 29.907 30.300 -0.015 0.000 0.861 329 R HN 0.408 nan 8.270 nan 0.000 0.442 330 M N -0.027 119.573 119.600 0.000 0.000 2.200 330 M HA 0.001 4.483 4.480 0.004 0.000 0.265 330 M C 2.091 178.374 176.300 -0.028 0.000 1.066 330 M CA 1.746 57.057 55.300 0.018 0.000 1.127 330 M CB -0.023 32.621 32.600 0.073 0.000 1.379 330 M HN 0.362 nan 8.290 nan 0.000 0.420 331 A N 0.203 122.981 122.820 -0.069 0.000 2.015 331 A HA 0.011 4.333 4.320 0.004 0.000 0.219 331 A C 2.226 179.631 177.584 -0.298 0.000 1.163 331 A CA 1.593 53.506 52.037 -0.207 0.000 0.646 331 A CB -0.890 18.027 19.000 -0.139 0.000 0.806 331 A HN 0.631 nan 8.150 nan 0.000 0.448 332 A N 0.345 123.090 122.820 -0.125 0.000 1.873 332 A HA -0.139 4.183 4.320 0.004 0.000 0.215 332 A C 1.740 179.378 177.584 0.089 0.000 1.186 332 A CA 1.816 53.840 52.037 -0.021 0.000 0.616 332 A CB -0.624 18.395 19.000 0.032 0.000 0.823 332 A HN 0.423 nan 8.150 nan 0.000 0.442 333 D N 0.543 120.971 120.400 0.046 0.000 2.116 333 D HA -0.162 4.480 4.640 0.004 0.000 0.193 333 D C 1.599 177.941 176.300 0.070 0.000 0.998 333 D CA 1.540 55.588 54.000 0.079 0.000 0.836 333 D CB -0.398 40.425 40.800 0.038 0.000 0.951 333 D HN 0.389 nan 8.370 nan 0.000 0.449 334 N N -0.172 118.500 118.700 -0.047 0.000 2.309 334 N HA -0.092 4.650 4.740 0.004 0.000 0.182 334 N C 1.751 177.173 175.510 -0.148 0.000 1.018 334 N CA 0.343 53.355 53.050 -0.063 0.000 0.876 334 N CB -0.265 38.216 38.487 -0.010 0.000 0.972 334 N HN 0.261 nan 8.380 nan 0.000 0.434 335 M N -0.786 118.597 119.600 -0.362 0.000 2.296 335 M HA -0.020 4.463 4.480 0.004 0.000 0.265 335 M C 0.133 176.193 176.300 -0.400 0.000 1.064 335 M CA 1.293 56.328 55.300 -0.442 0.000 1.109 335 M CB 0.069 32.355 32.600 -0.524 0.000 1.396 335 M HN -0.064 nan 8.290 nan 0.000 0.430 336 F N -0.363 119.546 119.950 -0.067 0.000 2.730 336 F HA 0.356 4.886 4.527 0.004 0.000 0.295 336 F C 1.368 177.168 175.800 0.000 0.000 1.143 336 F CA 0.325 58.313 58.000 -0.020 0.000 1.367 336 F CB -0.036 38.949 39.000 -0.024 0.000 0.970 336 F HN 0.300 nan 8.300 nan 0.000 0.514 337 G N 0.463 109.328 108.800 0.107 0.000 2.159 337 G HA2 -0.347 3.615 3.960 0.004 0.000 0.256 337 G HA3 -0.347 3.615 3.960 0.004 0.000 0.256 337 G C 1.410 176.368 174.900 0.095 0.000 0.977 337 G CA 0.138 45.297 45.100 0.098 0.000 0.652 337 G HN 0.427 nan 8.290 nan 0.000 0.531 338 R N 0.341 120.901 120.500 0.100 0.000 2.285 338 R HA 0.170 4.512 4.340 0.004 0.000 0.213 338 R C 1.134 177.476 176.300 0.071 0.000 1.068 338 R CA 0.735 56.881 56.100 0.077 0.000 1.004 338 R CB -0.152 30.189 30.300 0.068 0.000 0.873 338 R HN 0.610 nan 8.270 nan 0.000 0.467 339 E N 0.749 120.999 120.200 0.084 0.000 2.389 339 E HA -0.198 4.155 4.350 0.004 0.000 0.243 339 E C -1.108 175.540 176.600 0.079 0.000 1.154 339 E CA 0.521 56.972 56.400 0.085 0.000 0.723 339 E CB -0.890 28.851 29.700 0.068 0.000 1.261 339 E HN 0.437 nan 8.360 nan 0.000 0.390 340 E N 0.307 120.558 120.200 0.085 0.000 2.301 340 E HA 0.312 4.665 4.350 0.004 0.000 0.275 340 E C -0.007 176.657 176.600 0.105 0.000 1.030 340 E CA -0.324 56.125 56.400 0.082 0.000 0.852 340 E CB 0.971 30.715 29.700 0.073 0.000 1.060 340 E HN 0.108 nan 8.360 nan 0.000 0.401 341 R N 2.215 122.774 120.500 0.098 0.000 2.393 341 R HA 0.207 4.550 4.340 0.004 0.000 0.310 341 R C -0.928 175.458 176.300 0.143 0.000 0.968 341 R CA -0.842 55.328 56.100 0.117 0.000 0.867 341 R CB 1.012 31.359 30.300 0.079 0.000 1.124 341 R HN 0.530 nan 8.270 nan 0.000 0.450 342 Y N 2.291 122.624 120.300 0.054 0.000 2.359 342 Y HA -0.017 4.536 4.550 0.004 0.000 0.330 342 Y C 0.572 176.512 175.900 0.066 0.000 1.143 342 Y CA 0.201 58.334 58.100 0.055 0.000 1.318 342 Y CB 0.977 39.469 38.460 0.053 0.000 1.234 342 Y HN 0.453 nan 8.280 nan 0.000 0.522 343 Q N 5.202 124.641 119.800 -0.602 0.000 2.212 343 Q HA 0.265 4.607 4.340 0.004 0.000 0.213 343 Q C 0.551 176.403 176.000 -0.247 0.000 0.874 343 Q CA 0.506 56.133 55.803 -0.292 0.000 0.965 343 Q CB -0.039 28.609 28.738 -0.149 0.000 1.074 343 Q HN 1.013 nan 8.270 nan 0.000 0.473 344 G N 0.688 109.232 108.800 -0.426 0.000 2.787 344 G HA2 -0.198 3.765 3.960 0.004 0.000 0.685 344 G HA3 -0.198 3.765 3.960 0.004 0.000 0.685 344 G C -0.574 174.329 174.900 0.005 0.000 1.437 344 G CA -0.570 44.497 45.100 -0.055 0.000 0.872 344 G HN 0.146 nan 8.290 nan 0.000 0.566 345 T N 1.254 115.934 114.554 0.209 0.000 2.797 345 T HA 0.561 4.913 4.350 0.004 0.000 0.279 345 T C 1.264 176.058 174.700 0.156 0.000 0.991 345 T CA -0.306 61.911 62.100 0.195 0.000 0.979 345 T CB 1.941 70.949 68.868 0.233 0.000 0.943 345 T HN 0.605 nan 8.240 nan 0.000 0.444 346 Q N 1.490 121.333 119.800 0.072 0.000 2.339 346 Q HA 0.244 4.587 4.340 0.004 0.000 0.205 346 Q C 1.518 177.540 176.000 0.037 0.000 0.925 346 Q CA 0.376 56.206 55.803 0.046 0.000 0.898 346 Q CB 0.399 29.082 28.738 -0.092 0.000 1.013 346 Q HN 1.089 nan 8.270 nan 0.000 0.504 347 G N 1.459 110.276 108.800 0.027 0.000 2.132 347 G HA2 -0.215 3.747 3.960 0.004 0.000 0.228 347 G HA3 -0.215 3.747 3.960 0.004 0.000 0.228 347 G C -0.027 174.863 174.900 -0.016 0.000 1.000 347 G CA 0.140 45.248 45.100 0.013 0.000 0.693 347 G HN 0.239 nan 8.290 nan 0.000 0.515 348 T N 0.936 115.472 114.554 -0.030 0.000 2.867 348 T HA 0.547 4.899 4.350 0.004 0.000 0.297 348 T C 0.548 175.209 174.700 -0.065 0.000 0.989 348 T CA 1.138 63.210 62.100 -0.046 0.000 1.159 348 T CB 1.407 70.243 68.868 -0.054 0.000 0.928 348 T HN 1.675 nan 8.240 nan 0.000 0.538 349 A N 3.641 126.417 122.820 -0.073 0.000 2.572 349 A HA 0.862 5.184 4.320 0.004 0.000 0.295 349 A C -1.222 176.306 177.584 -0.093 0.000 1.072 349 A CA -0.753 51.215 52.037 -0.116 0.000 0.691 349 A CB 1.527 20.451 19.000 -0.127 0.000 1.291 349 A HN 0.832 nan 8.150 nan 0.000 0.404 350 I N 0.236 120.736 120.570 -0.116 0.000 2.775 350 I HA 0.606 4.779 4.170 0.004 0.000 0.295 350 I C -1.548 174.528 176.117 -0.068 0.000 1.287 350 I CA -0.396 60.862 61.300 -0.070 0.000 1.029 350 I CB 1.960 39.930 38.000 -0.051 0.000 1.282 350 I HN 0.945 nan 8.210 nan 0.000 0.426 351 C N 7.139 126.430 119.300 -0.014 0.000 2.686 351 C HA 0.444 4.907 4.460 0.004 0.000 0.318 351 C C -0.723 174.289 174.990 0.036 0.000 1.160 351 C CA -0.775 58.261 59.018 0.031 0.000 1.396 351 C CB 1.601 29.391 27.740 0.083 0.000 1.924 351 C HN 0.885 nan 8.230 nan 0.000 0.471 352 K N 3.998 124.431 120.400 0.055 0.000 2.339 352 K HA 0.540 4.863 4.320 0.004 0.000 0.286 352 K C -1.042 175.551 176.600 -0.011 0.000 1.050 352 K CA -0.032 56.278 56.287 0.038 0.000 0.956 352 K CB 0.633 33.174 32.500 0.068 0.000 0.990 352 K HN 0.621 nan 8.250 nan 0.000 0.475 353 V N 7.540 127.443 119.914 -0.019 0.000 2.380 353 V HA 0.177 4.299 4.120 0.004 0.000 0.272 353 V C -0.155 175.959 176.094 0.033 0.000 1.011 353 V CA -0.671 61.583 62.300 -0.077 0.000 0.826 353 V CB -0.540 31.295 31.823 0.020 0.000 1.040 353 V HN 0.992 nan 8.190 nan 0.000 0.441 354 F N 1.188 121.168 119.950 0.049 0.000 2.797 354 F HA -0.366 4.166 4.527 0.008 0.000 0.230 354 F C 1.764 177.589 175.800 0.042 0.000 1.480 354 F CA 2.204 60.229 58.000 0.042 0.000 1.923 354 F CB -1.073 37.932 39.000 0.007 0.000 0.481 354 F HN 0.470 nan 8.300 nan 0.000 0.259 355 D N 0.314 120.866 120.400 0.252 0.000 2.347 355 D HA 0.146 4.788 4.640 0.004 0.000 0.213 355 D C 0.645 176.998 176.300 0.088 0.000 0.985 355 D CA 0.602 54.683 54.000 0.135 0.000 0.879 355 D CB -0.068 40.796 40.800 0.108 0.000 0.919 355 D HN -0.077 nan 8.370 nan 0.000 0.526 356 L N 0.321 121.602 121.223 0.096 0.000 2.399 356 L HA 0.515 4.857 4.340 0.004 0.000 0.265 356 L C 0.116 177.004 176.870 0.031 0.000 1.089 356 L CA -0.941 53.928 54.840 0.048 0.000 0.802 356 L CB 1.335 43.429 42.059 0.059 0.000 1.180 356 L HN -0.186 nan 8.230 nan 0.000 0.454 357 A N 1.804 124.629 122.820 0.007 0.000 2.350 357 A HA 0.783 5.105 4.320 0.004 0.000 0.324 357 A C -1.328 176.254 177.584 -0.004 0.000 1.118 357 A CA -0.520 51.519 52.037 0.004 0.000 0.783 357 A CB 1.429 20.428 19.000 -0.002 0.000 1.236 357 A HN 0.362 nan 8.150 nan 0.000 0.457 358 V N 1.782 121.697 119.914 0.003 0.000 2.378 358 V HA 0.722 4.844 4.120 0.004 0.000 0.288 358 V C 0.591 176.681 176.094 -0.006 0.000 1.016 358 V CA 0.074 62.374 62.300 0.000 0.000 0.840 358 V CB 1.311 33.142 31.823 0.014 0.000 0.994 358 V HN 1.230 nan 8.190 nan 0.000 0.431 359 G N 2.882 111.674 108.800 -0.013 0.000 2.574 359 G HA2 0.928 4.890 3.960 0.004 0.000 0.299 359 G HA3 0.928 4.890 3.960 0.004 0.000 0.299 359 G C -1.026 173.857 174.900 -0.029 0.000 1.298 359 G CA -0.220 44.868 45.100 -0.020 0.000 0.952 359 G HN 1.173 nan 8.290 nan 0.000 0.477 360 A N -0.317 122.483 122.820 -0.033 0.000 2.610 360 A HA 0.913 5.236 4.320 0.004 0.000 0.291 360 A C -0.768 176.795 177.584 -0.035 0.000 1.086 360 A CA -0.320 51.693 52.037 -0.041 0.000 0.677 360 A CB 1.815 20.795 19.000 -0.034 0.000 1.278 360 A HN 1.459 nan 8.150 nan 0.000 0.414 361 T N -0.863 113.671 114.554 -0.034 0.000 2.932 361 T HA 0.716 5.068 4.350 0.004 0.000 0.318 361 T C 0.249 174.946 174.700 -0.004 0.000 1.265 361 T CA 1.254 63.340 62.100 -0.023 0.000 1.036 361 T CB 1.007 69.858 68.868 -0.029 0.000 1.209 361 T HN 2.862 nan 8.240 nan 0.000 0.484 362 G N 3.496 112.306 108.800 0.016 0.000 2.499 362 G HA2 -0.089 3.874 3.960 0.004 0.000 0.232 362 G HA3 -0.089 3.874 3.960 0.004 0.000 0.232 362 G C -1.117 173.807 174.900 0.039 0.000 1.251 362 G CA -0.388 44.748 45.100 0.060 0.000 0.917 362 G HN 0.826 nan 8.290 nan 0.000 0.580 363 K N 1.706 122.131 120.400 0.042 0.000 2.156 363 K HA 0.395 4.717 4.320 0.004 0.000 0.271 363 K C 0.485 177.049 176.600 -0.060 0.000 0.995 363 K CA -0.207 56.069 56.287 -0.020 0.000 0.890 363 K CB 1.474 33.941 32.500 -0.055 0.000 1.073 363 K HN 0.787 nan 8.250 nan 0.000 0.454 364 N N -0.070 118.578 118.700 -0.087 0.000 2.448 364 N HA -0.002 4.741 4.740 0.004 0.000 0.274 364 N C 0.769 176.148 175.510 -0.218 0.000 1.239 364 N CA -0.419 52.562 53.050 -0.114 0.000 0.982 364 N CB 0.613 39.058 38.487 -0.070 0.000 1.199 364 N HN 0.610 nan 8.380 nan 0.000 0.576 365 E N -0.413 119.645 120.200 -0.237 0.000 2.107 365 E HA -0.146 4.206 4.350 0.004 0.000 0.191 365 E C 1.066 177.489 176.600 -0.295 0.000 0.982 365 E CA 0.939 57.091 56.400 -0.413 0.000 0.809 365 E CB 0.033 29.576 29.700 -0.261 0.000 0.756 365 E HN 0.560 nan 8.360 nan 0.000 0.459 366 K N 0.249 120.563 120.400 -0.144 0.000 2.063 366 K HA -0.218 4.104 4.320 0.004 0.000 0.208 366 K C 2.333 178.866 176.600 -0.112 0.000 1.048 366 K CA 1.829 58.063 56.287 -0.089 0.000 0.928 366 K CB -0.101 32.374 32.500 -0.042 0.000 0.713 366 K HN 0.161 nan 8.250 nan 0.000 0.442 367 Q N 0.493 120.213 119.800 -0.133 0.000 2.079 367 Q HA -0.085 4.257 4.340 0.004 0.000 0.200 367 Q C 2.155 178.049 176.000 -0.177 0.000 0.974 367 Q CA 1.137 56.864 55.803 -0.127 0.000 0.840 367 Q CB -0.044 28.628 28.738 -0.110 0.000 0.898 367 Q HN 0.262 nan 8.270 nan 0.000 0.430 368 L N 0.462 121.514 121.223 -0.284 0.000 2.005 368 L HA -0.194 4.148 4.340 0.004 0.000 0.207 368 L C 2.257 179.019 176.870 -0.181 0.000 1.072 368 L CA 1.290 55.924 54.840 -0.343 0.000 0.744 368 L CB -0.437 41.269 42.059 -0.589 0.000 0.895 368 L HN 0.072 nan 8.230 nan 0.000 0.433 369 K N -0.103 120.215 120.400 -0.136 0.000 2.074 369 K HA -0.285 4.037 4.320 0.004 0.000 0.209 369 K C 2.180 178.775 176.600 -0.008 0.000 1.048 369 K CA 1.725 58.029 56.287 0.028 0.000 0.926 369 K CB -0.253 32.286 32.500 0.066 0.000 0.713 369 K HN 0.361 nan 8.250 nan 0.000 0.444 370 Q N 0.543 120.317 119.800 -0.043 0.000 2.124 370 Q HA -0.111 4.231 4.340 0.004 0.000 0.202 370 Q C 1.599 177.576 176.000 -0.038 0.000 0.977 370 Q CA 1.445 57.227 55.803 -0.034 0.000 0.850 370 Q CB -0.012 28.701 28.738 -0.040 0.000 0.901 370 Q HN 0.327 nan 8.270 nan 0.000 0.429 371 A N -0.205 122.579 122.820 -0.060 0.000 2.251 371 A HA 0.292 4.615 4.320 0.004 0.000 0.209 371 A C 1.274 178.829 177.584 -0.049 0.000 1.187 371 A CA 0.636 52.636 52.037 -0.062 0.000 0.823 371 A CB -0.473 18.472 19.000 -0.093 0.000 0.846 371 A HN 0.577 nan 8.150 nan 0.000 0.486 372 G N -0.277 108.506 108.800 -0.028 0.000 2.305 372 G HA2 -0.255 3.708 3.960 0.004 0.000 0.287 372 G HA3 -0.255 3.708 3.960 0.004 0.000 0.287 372 G C -0.018 174.876 174.900 -0.011 0.000 1.036 372 G CA 0.590 45.686 45.100 -0.005 0.000 0.887 372 G HN 0.498 nan 8.290 nan 0.000 0.505 373 I N 1.183 121.730 120.570 -0.037 0.000 2.304 373 I HA 0.522 4.694 4.170 0.004 0.000 0.291 373 I C 1.000 177.156 176.117 0.065 0.000 1.018 373 I CA -0.242 61.013 61.300 -0.074 0.000 1.260 373 I CB 1.423 39.238 38.000 -0.308 0.000 1.390 373 I HN 0.345 nan 8.210 nan 0.000 0.475 374 A N 7.576 130.450 122.820 0.090 0.000 2.440 374 A HA 0.589 4.911 4.320 0.004 0.000 0.251 374 A C -0.542 177.197 177.584 0.258 0.000 1.089 374 A CA 0.162 52.261 52.037 0.104 0.000 0.779 374 A CB -0.055 18.960 19.000 0.025 0.000 1.022 374 A HN 0.637 nan 8.150 nan 0.000 0.492 375 F N -0.341 119.639 119.950 0.050 0.000 2.685 375 F HA 0.873 5.402 4.527 0.004 0.000 0.315 375 F C -0.783 174.917 175.800 -0.167 0.000 1.126 375 F CA -1.196 56.850 58.000 0.077 0.000 0.950 375 F CB 1.273 40.352 39.000 0.130 0.000 1.360 375 F HN 0.542 nan 8.300 nan 0.000 0.469 376 E N 1.333 121.269 120.200 -0.440 0.000 2.378 376 E HA 0.540 4.893 4.350 0.004 0.000 0.265 376 E C -1.827 174.409 176.600 -0.608 0.000 0.932 376 E CA -0.889 55.122 56.400 -0.648 0.000 0.795 376 E CB 2.039 31.238 29.700 -0.834 0.000 1.296 376 E HN 0.787 nan 8.360 nan 0.000 0.438 377 K N 1.642 121.887 120.400 -0.260 0.000 2.464 377 K HA 0.642 4.964 4.320 0.004 0.000 0.253 377 K C -1.848 174.808 176.600 0.093 0.000 0.933 377 K CA -0.801 55.441 56.287 -0.075 0.000 0.801 377 K CB 2.052 34.433 32.500 -0.197 0.000 1.271 377 K HN 0.361 nan 8.250 nan 0.000 0.430 378 V N 3.820 123.778 119.914 0.074 0.000 2.914 378 V HA 0.566 4.688 4.120 0.004 0.000 0.314 378 V C -1.784 174.142 176.094 -0.281 0.000 1.084 378 V CA -0.650 61.668 62.300 0.030 0.000 0.963 378 V CB 1.806 33.754 31.823 0.208 0.000 1.025 378 V HN 0.768 nan 8.190 nan 0.000 0.432 379 Y N 3.697 124.111 120.300 0.190 0.000 2.429 379 Y HA 0.771 5.324 4.550 0.005 0.000 0.342 379 Y C 0.105 176.033 175.900 0.046 0.000 1.004 379 Y CA -0.880 57.269 58.100 0.083 0.000 1.075 379 Y CB 2.030 40.550 38.460 0.101 0.000 1.214 379 Y HN 0.533 nan 8.280 nan 0.000 0.455 380 V N -1.239 118.726 119.914 0.085 0.000 3.102 380 V HA 0.635 4.758 4.120 0.004 0.000 0.312 380 V C -1.121 174.781 176.094 -0.320 0.000 1.135 380 V CA -0.849 61.452 62.300 0.001 0.000 1.022 380 V CB 2.536 34.390 31.823 0.052 0.000 1.056 380 V HN 0.846 nan 8.190 nan 0.000 0.436 381 H N 1.115 120.254 119.070 0.114 0.000 3.036 381 H HA 0.555 5.114 4.556 0.005 0.000 0.295 381 H C -0.844 174.493 175.328 0.014 0.000 1.124 381 H CA -0.045 56.029 56.048 0.044 0.000 1.507 381 H CB 1.717 31.510 29.762 0.052 0.000 1.591 381 H HN 0.918 nan 8.280 nan 0.000 0.510 382 T N 1.270 115.846 114.554 0.038 0.000 2.861 382 T HA 0.613 4.965 4.350 0.004 0.000 0.287 382 T C 0.046 174.716 174.700 -0.050 0.000 1.003 382 T CA -0.488 61.606 62.100 -0.011 0.000 0.977 382 T CB 1.084 69.916 68.868 -0.060 0.000 0.996 382 T HN 0.625 nan 8.240 nan 0.000 0.448 383 A N 3.022 125.805 122.820 -0.061 0.000 2.555 383 A HA 0.364 4.687 4.320 0.004 0.000 0.233 383 A C 1.646 179.149 177.584 -0.135 0.000 1.060 383 A CA 0.439 52.411 52.037 -0.108 0.000 0.759 383 A CB -0.107 18.826 19.000 -0.112 0.000 0.995 383 A HN 1.331 nan 8.150 nan 0.000 0.506 384 S N 1.073 116.663 115.700 -0.183 0.000 2.453 384 S HA 0.009 4.482 4.470 0.004 0.000 0.231 384 S C 0.720 175.275 174.600 -0.075 0.000 1.005 384 S CA 1.100 59.219 58.200 -0.135 0.000 0.949 384 S CB -0.562 62.560 63.200 -0.131 0.000 0.774 384 S HN 1.054 nan 8.310 nan 0.000 0.510 385 H N -1.463 117.575 119.070 -0.052 0.000 2.933 385 H HA 0.687 5.246 4.556 0.004 0.000 0.310 385 H C -0.593 174.671 175.328 -0.107 0.000 1.351 385 H CA -0.983 55.028 56.048 -0.061 0.000 1.137 385 H CB 0.978 30.705 29.762 -0.059 0.000 1.853 385 H HN 0.123 nan 8.280 nan 0.000 0.539 386 A N 0.900 123.780 122.820 0.099 0.000 2.580 386 A HA -0.015 4.308 4.320 0.004 0.000 0.244 386 A C 1.513 178.937 177.584 -0.266 0.000 1.045 386 A CA 0.745 52.670 52.037 -0.187 0.000 0.761 386 A CB 0.070 18.820 19.000 -0.415 0.000 0.962 386 A HN 0.746 nan 8.150 nan 0.000 0.512 387 S N 2.014 117.581 115.700 -0.221 0.000 2.402 387 S HA -0.158 4.315 4.470 0.004 0.000 0.229 387 S C 1.613 176.188 174.600 -0.041 0.000 1.021 387 S CA 1.731 59.876 58.200 -0.092 0.000 0.974 387 S CB -0.570 62.625 63.200 -0.007 0.000 0.800 387 S HN 1.056 nan 8.310 nan 0.000 0.484 388 Y N -0.235 120.151 120.300 0.144 0.000 2.639 388 Y HA 0.298 4.850 4.550 0.004 0.000 0.297 388 Y C 0.423 176.410 175.900 0.144 0.000 1.151 388 Y CA -0.736 57.436 58.100 0.120 0.000 1.335 388 Y CB -1.131 37.393 38.460 0.106 0.000 0.994 388 Y HN 0.349 nan 8.280 nan 0.000 0.548 389 Y N 4.033 124.259 120.300 -0.124 0.000 2.341 389 Y HA 0.535 5.088 4.550 0.005 0.000 0.337 389 Y C -2.493 173.458 175.900 0.084 0.000 1.014 389 Y CA -3.866 54.234 58.100 -0.000 0.000 1.111 389 Y CB 1.281 39.653 38.460 -0.146 0.000 1.194 389 Y HN -0.132 nan 8.280 nan 0.000 0.462 390 P HA 0.152 nan 4.420 nan 0.000 0.267 390 P C 0.371 177.792 177.300 0.202 0.000 1.200 390 P CA 1.347 64.411 63.100 -0.060 0.000 0.772 390 P CB 0.818 32.395 31.700 -0.204 0.000 0.855 391 G N 0.448 109.328 108.800 0.135 0.000 2.141 391 G HA2 -0.092 3.870 3.960 0.004 0.000 0.231 391 G HA3 -0.092 3.870 3.960 0.004 0.000 0.231 391 G C 0.365 175.287 174.900 0.038 0.000 0.984 391 G CA 0.017 45.199 45.100 0.137 0.000 0.660 391 G HN 0.865 nan 8.290 nan 0.000 0.525 392 A N -0.293 122.418 122.820 -0.183 0.000 2.407 392 A HA 0.654 4.977 4.320 0.004 0.000 0.248 392 A C 0.367 177.794 177.584 -0.263 0.000 1.082 392 A CA 0.339 52.002 52.037 -0.624 0.000 0.785 392 A CB 0.484 19.118 19.000 -0.611 0.000 1.020 392 A HN 0.335 nan 8.150 nan 0.000 0.489 393 E N 0.692 120.749 120.200 -0.239 0.000 2.340 393 E HA 0.365 4.717 4.350 0.004 0.000 0.273 393 E C -1.123 175.405 176.600 -0.120 0.000 0.891 393 E CA -0.775 55.548 56.400 -0.128 0.000 0.757 393 E CB 1.866 31.513 29.700 -0.088 0.000 1.231 393 E HN 0.341 nan 8.360 nan 0.000 0.439 394 V N 1.653 121.512 119.914 -0.091 0.000 2.585 394 V HA 0.069 4.191 4.120 0.004 0.000 0.296 394 V C 0.180 176.210 176.094 -0.107 0.000 1.035 394 V CA -0.230 62.023 62.300 -0.080 0.000 1.084 394 V CB 0.920 32.709 31.823 -0.057 0.000 0.953 394 V HN 0.353 nan 8.190 nan 0.000 0.483 395 V N 4.654 124.516 119.914 -0.087 0.000 2.328 395 V HA 0.277 4.400 4.120 0.004 0.000 0.278 395 V C 0.299 176.345 176.094 -0.081 0.000 1.021 395 V CA -0.245 62.002 62.300 -0.087 0.000 0.838 395 V CB 1.435 33.218 31.823 -0.067 0.000 0.999 395 V HN 0.901 nan 8.190 nan 0.000 0.447 396 S N 5.918 121.511 115.700 -0.180 0.000 2.430 396 S HA 0.582 5.055 4.470 0.004 0.000 0.289 396 S C -0.676 173.878 174.600 -0.077 0.000 1.143 396 S CA -0.215 57.846 58.200 -0.233 0.000 1.067 396 S CB 0.223 63.076 63.200 -0.578 0.000 0.964 396 S HN 0.589 nan 8.310 nan 0.000 0.485 397 F N 3.695 123.530 119.950 -0.192 0.000 2.518 397 F HA 0.530 5.059 4.527 0.004 0.000 0.323 397 F C -0.434 175.367 175.800 0.002 0.000 1.129 397 F CA -0.757 57.189 58.000 -0.089 0.000 0.920 397 F CB 1.062 39.999 39.000 -0.104 0.000 1.160 397 F HN 0.348 nan 8.300 nan 0.000 0.440 398 K N 6.580 126.659 120.400 -0.534 0.000 2.244 398 K HA 0.616 4.938 4.320 0.004 0.000 0.260 398 K C -2.088 174.099 176.600 -0.688 0.000 0.951 398 K CA -0.890 55.144 56.287 -0.422 0.000 0.826 398 K CB 1.552 33.967 32.500 -0.141 0.000 1.108 398 K HN 0.711 nan 8.250 nan 0.000 0.433 399 L N 5.474 126.474 121.223 -0.373 0.000 2.341 399 L HA 0.494 4.836 4.340 0.004 0.000 0.278 399 L C -1.828 175.111 176.870 0.115 0.000 1.005 399 L CA -0.608 54.156 54.840 -0.126 0.000 0.818 399 L CB 1.437 43.541 42.059 0.075 0.000 1.259 399 L HN 0.579 nan 8.230 nan 0.000 0.418 400 L N 6.543 127.858 121.223 0.153 0.000 2.362 400 L HA 0.754 5.096 4.340 0.004 0.000 0.275 400 L C -0.909 176.135 176.870 0.290 0.000 0.998 400 L CA -0.235 54.725 54.840 0.200 0.000 0.820 400 L CB 1.631 43.745 42.059 0.092 0.000 1.270 400 L HN 0.587 nan 8.230 nan 0.000 0.415 401 F N -1.086 118.900 119.950 0.061 0.000 2.719 401 F HA 0.418 4.947 4.527 0.004 0.000 0.309 401 F C -0.791 174.805 175.800 -0.341 0.000 1.138 401 F CA -1.272 56.508 58.000 -0.367 0.000 0.943 401 F CB 0.972 39.851 39.000 -0.202 0.000 1.304 401 F HN 0.383 nan 8.300 nan 0.000 0.445 402 D N 3.976 124.016 120.400 -0.600 0.000 2.358 402 D HA 0.164 4.807 4.640 0.004 0.000 0.258 402 D C -1.578 174.769 176.300 0.078 0.000 1.223 402 D CA -1.494 52.419 54.000 -0.145 0.000 0.886 402 D CB 1.601 42.336 40.800 -0.109 0.000 1.120 402 D HN 0.362 nan 8.370 nan 0.000 0.482 403 P HA -0.133 nan 4.420 nan 0.000 0.228 403 P C 1.294 178.664 177.300 0.118 0.000 1.151 403 P CA 0.764 63.921 63.100 0.094 0.000 0.770 403 P CB 0.257 31.939 31.700 -0.029 0.000 0.786 404 V N -2.449 117.516 119.914 0.085 0.000 2.743 404 V HA 0.166 4.288 4.120 0.004 0.000 0.237 404 V C 2.028 178.160 176.094 0.062 0.000 1.113 404 V CA 0.617 62.958 62.300 0.068 0.000 1.141 404 V CB -1.019 30.836 31.823 0.053 0.000 0.873 404 V HN -0.096 nan 8.190 nan 0.000 0.486 405 K N 1.152 121.586 120.400 0.055 0.000 2.379 405 K HA 0.326 4.649 4.320 0.004 0.000 0.194 405 K C 1.609 178.222 176.600 0.023 0.000 1.031 405 K CA 0.803 57.113 56.287 0.038 0.000 1.037 405 K CB 0.411 32.932 32.500 0.036 0.000 0.824 405 K HN 0.800 nan 8.250 nan 0.000 0.516 406 G N 2.183 111.005 108.800 0.038 0.000 2.189 406 G HA2 -0.284 3.679 3.960 0.004 0.000 0.267 406 G HA3 -0.284 3.679 3.960 0.004 0.000 0.267 406 G C 0.283 175.149 174.900 -0.057 0.000 0.975 406 G CA 0.685 45.795 45.100 0.016 0.000 0.644 406 G HN 0.306 nan 8.290 nan 0.000 0.537 407 T N 1.268 115.754 114.554 -0.112 0.000 2.867 407 T HA 0.243 4.596 4.350 0.004 0.000 0.290 407 T C 1.106 175.617 174.700 -0.315 0.000 1.025 407 T CA 0.465 62.452 62.100 -0.188 0.000 1.146 407 T CB 0.721 69.452 68.868 -0.229 0.000 1.024 407 T HN 0.380 nan 8.240 nan 0.000 0.519 408 I N 3.770 124.257 120.570 -0.138 0.000 2.452 408 I HA 0.099 4.272 4.170 0.004 0.000 0.287 408 I C 0.576 176.684 176.117 -0.014 0.000 1.079 408 I CA -0.170 61.085 61.300 -0.075 0.000 1.387 408 I CB 0.460 38.468 38.000 0.013 0.000 1.404 408 I HN 0.610 nan 8.210 nan 0.000 0.522 409 F N 3.861 123.882 119.950 0.119 0.000 2.505 409 F HA 0.355 4.884 4.527 0.004 0.000 0.289 409 F C 1.359 177.179 175.800 0.034 0.000 1.101 409 F CA -0.385 57.657 58.000 0.070 0.000 1.446 409 F CB -0.158 38.861 39.000 0.032 0.000 1.123 409 F HN 0.472 nan 8.300 nan 0.000 0.564 410 G N -0.747 108.165 108.800 0.186 0.000 2.596 410 G HA2 0.615 4.577 3.960 0.004 0.000 0.296 410 G HA3 0.615 4.577 3.960 0.004 0.000 0.296 410 G C -2.080 172.813 174.900 -0.012 0.000 1.513 410 G CA -0.142 45.002 45.100 0.073 0.000 0.851 410 G HN 0.285 nan 8.290 nan 0.000 0.548 411 A N 0.891 123.666 122.820 -0.075 0.000 2.486 411 A HA 0.923 5.245 4.320 0.004 0.000 0.300 411 A C -0.715 176.725 177.584 -0.240 0.000 1.048 411 A CA -0.610 51.290 52.037 -0.229 0.000 0.696 411 A CB 1.958 20.844 19.000 -0.190 0.000 1.278 411 A HN 0.708 nan 8.150 nan 0.000 0.405 412 Q N -0.187 119.380 119.800 -0.388 0.000 2.359 412 Q HA 0.748 5.090 4.340 0.004 0.000 0.274 412 Q C -0.823 175.030 176.000 -0.245 0.000 1.074 412 Q CA -0.720 54.949 55.803 -0.223 0.000 0.810 412 Q CB 2.730 31.393 28.738 -0.125 0.000 1.342 412 Q HN 1.276 nan 8.270 nan 0.000 0.427 413 A N 1.312 124.080 122.820 -0.087 0.000 2.549 413 A HA 0.845 5.168 4.320 0.004 0.000 0.297 413 A C -1.472 176.091 177.584 -0.035 0.000 1.061 413 A CA -0.532 51.496 52.037 -0.015 0.000 0.690 413 A CB 1.707 20.794 19.000 0.144 0.000 1.287 413 A HN 0.384 nan 8.150 nan 0.000 0.402 414 V N 0.647 120.506 119.914 -0.091 0.000 2.808 414 V HA 0.918 5.041 4.120 0.004 0.000 0.308 414 V C 0.380 176.347 176.094 -0.211 0.000 1.099 414 V CA 0.450 62.668 62.300 -0.137 0.000 0.920 414 V CB 1.769 33.494 31.823 -0.164 0.000 1.014 414 V HN 2.138 nan 8.190 nan 0.000 0.425 415 G N 3.234 111.952 108.800 -0.138 0.000 2.320 415 G HA2 0.253 4.215 3.960 0.004 0.000 0.297 415 G HA3 0.253 4.215 3.960 0.004 0.000 0.297 415 G C -0.510 174.351 174.900 -0.065 0.000 1.344 415 G CA -0.584 44.436 45.100 -0.134 0.000 0.851 415 G HN 0.508 nan 8.290 nan 0.000 0.567 416 K N -0.762 119.605 120.400 -0.055 0.000 2.426 416 K HA 0.221 4.543 4.320 0.004 0.000 0.193 416 K C -0.268 176.325 176.600 -0.012 0.000 1.028 416 K CA 0.710 56.985 56.287 -0.020 0.000 1.047 416 K CB 0.317 32.810 32.500 -0.012 0.000 0.821 416 K HN 0.468 nan 8.250 nan 0.000 0.513 417 D N -2.012 118.373 120.400 -0.025 0.000 2.803 417 D HA 0.271 4.914 4.640 0.004 0.000 0.218 417 D C 0.005 176.298 176.300 -0.012 0.000 1.245 417 D CA 0.354 54.350 54.000 -0.008 0.000 0.821 417 D CB 1.406 42.203 40.800 -0.005 0.000 1.626 417 D HN 0.039 nan 8.370 nan 0.000 0.487 418 G N 2.322 111.127 108.800 0.008 0.000 2.162 418 G HA2 -0.259 3.703 3.960 0.004 0.000 0.260 418 G HA3 -0.259 3.703 3.960 0.004 0.000 0.260 418 G C 1.058 175.955 174.900 -0.005 0.000 0.976 418 G CA 0.460 45.564 45.100 0.007 0.000 0.655 418 G HN 0.469 nan 8.290 nan 0.000 0.533 419 I N 2.143 122.711 120.570 -0.003 0.000 2.233 419 I HA -0.066 4.107 4.170 0.004 0.000 0.243 419 I C 2.746 178.869 176.117 0.009 0.000 1.093 419 I CA 2.146 63.450 61.300 0.007 0.000 1.380 419 I CB -1.222 36.776 38.000 -0.002 0.000 1.067 419 I HN 0.443 nan 8.210 nan 0.000 0.413 420 D N 1.874 122.273 120.400 -0.002 0.000 2.133 420 D HA -0.299 4.343 4.640 0.004 0.000 0.195 420 D C 1.966 178.262 176.300 -0.007 0.000 0.997 420 D CA 1.671 55.666 54.000 -0.008 0.000 0.840 420 D CB -0.586 40.204 40.800 -0.016 0.000 0.947 420 D HN 0.384 nan 8.370 nan 0.000 0.452 421 K N 0.120 120.516 120.400 -0.007 0.000 2.057 421 K HA -0.099 4.223 4.320 0.004 0.000 0.206 421 K C 2.245 178.835 176.600 -0.018 0.000 1.050 421 K CA 0.688 56.965 56.287 -0.016 0.000 0.935 421 K CB 0.136 32.627 32.500 -0.014 0.000 0.715 421 K HN -0.144 nan 8.250 nan 0.000 0.439 422 R N 0.742 121.236 120.500 -0.009 0.000 2.092 422 R HA -0.002 4.340 4.340 0.004 0.000 0.231 422 R C 2.107 178.458 176.300 0.085 0.000 1.119 422 R CA 0.851 56.953 56.100 0.002 0.000 0.970 422 R CB -0.582 29.720 30.300 0.005 0.000 0.864 422 R HN 0.277 nan 8.270 nan 0.000 0.440 423 I N 0.982 121.597 120.570 0.074 0.000 2.252 423 I HA -0.199 3.974 4.170 0.004 0.000 0.245 423 I C 1.269 177.396 176.117 0.017 0.000 1.102 423 I CA 1.372 62.707 61.300 0.058 0.000 1.385 423 I CB -1.099 36.915 38.000 0.023 0.000 1.064 423 I HN 0.075 nan 8.210 nan 0.000 0.414 424 D N 0.820 121.217 120.400 -0.005 0.000 2.092 424 D HA -0.143 4.500 4.640 0.004 0.000 0.193 424 D C 2.478 178.761 176.300 -0.029 0.000 0.994 424 D CA 1.112 55.097 54.000 -0.026 0.000 0.828 424 D CB -0.462 40.320 40.800 -0.031 0.000 0.963 424 D HN 0.060 nan 8.370 nan 0.000 0.450 425 V N 0.982 120.881 119.914 -0.026 0.000 2.231 425 V HA -0.321 3.802 4.120 0.004 0.000 0.250 425 V C 2.471 178.552 176.094 -0.021 0.000 1.058 425 V CA 1.690 63.969 62.300 -0.035 0.000 1.022 425 V CB -0.414 31.376 31.823 -0.054 0.000 0.640 425 V HN 0.241 nan 8.190 nan 0.000 0.445 426 M N -0.483 119.127 119.600 0.017 0.000 2.149 426 M HA -0.128 4.355 4.480 0.004 0.000 0.261 426 M C 2.312 178.607 176.300 -0.010 0.000 1.064 426 M CA 2.167 57.490 55.300 0.039 0.000 1.102 426 M CB -1.656 31.017 32.600 0.120 0.000 1.369 426 M HN 0.446 nan 8.290 nan 0.000 0.408 427 A N -0.525 122.276 122.820 -0.031 0.000 1.930 427 A HA -0.046 4.276 4.320 0.004 0.000 0.217 427 A C 2.424 179.939 177.584 -0.114 0.000 1.175 427 A CA 1.517 53.507 52.037 -0.079 0.000 0.627 427 A CB -0.766 18.186 19.000 -0.080 0.000 0.815 427 A HN 0.304 nan 8.150 nan 0.000 0.443 428 V N -0.263 119.600 119.914 -0.084 0.000 2.379 428 V HA -0.165 3.958 4.120 0.004 0.000 0.245 428 V C 3.023 179.072 176.094 -0.075 0.000 1.044 428 V CA 1.687 63.935 62.300 -0.088 0.000 1.036 428 V CB -1.218 30.568 31.823 -0.062 0.000 0.664 428 V HN 0.576 nan 8.190 nan 0.000 0.453 429 A N -0.539 122.250 122.820 -0.052 0.000 1.940 429 A HA -0.314 4.008 4.320 0.004 0.000 0.219 429 A C 2.264 179.833 177.584 -0.024 0.000 1.176 429 A CA 2.196 54.213 52.037 -0.033 0.000 0.631 429 A CB -0.516 18.469 19.000 -0.025 0.000 0.814 429 A HN 0.616 nan 8.150 nan 0.000 0.446 430 Q N -0.664 119.112 119.800 -0.039 0.000 2.083 430 Q HA -0.152 4.190 4.340 0.004 0.000 0.198 430 Q C 2.300 178.257 176.000 -0.071 0.000 0.969 430 Q CA 1.440 57.235 55.803 -0.014 0.000 0.838 430 Q CB -0.131 28.598 28.738 -0.016 0.000 0.900 430 Q HN 0.674 nan 8.270 nan 0.000 0.436 431 R N -0.406 119.940 120.500 -0.257 0.000 2.115 431 R HA -0.037 4.306 4.340 0.004 0.000 0.230 431 R C 1.690 177.949 176.300 -0.069 0.000 1.111 431 R CA 1.116 56.956 56.100 -0.434 0.000 0.976 431 R CB -0.160 29.858 30.300 -0.470 0.000 0.870 431 R HN 0.272 nan 8.270 nan 0.000 0.445 432 A N -0.241 122.561 122.820 -0.031 0.000 2.238 432 A HA 0.204 4.526 4.320 0.004 0.000 0.208 432 A C 1.267 178.887 177.584 0.058 0.000 1.177 432 A CA 0.645 52.692 52.037 0.017 0.000 0.804 432 A CB -0.258 18.737 19.000 -0.009 0.000 0.823 432 A HN 0.544 nan 8.150 nan 0.000 0.482 433 G N -0.949 107.912 108.800 0.101 0.000 2.160 433 G HA2 -0.276 3.687 3.960 0.004 0.000 0.251 433 G HA3 -0.276 3.687 3.960 0.004 0.000 0.251 433 G C 0.185 175.117 174.900 0.055 0.000 1.008 433 G CA 0.432 45.594 45.100 0.104 0.000 0.724 433 G HN 0.443 nan 8.290 nan 0.000 0.514 434 M N 1.462 121.082 119.600 0.034 0.000 2.245 434 M HA 0.330 4.813 4.480 0.004 0.000 0.344 434 M C 1.411 177.714 176.300 0.005 0.000 1.170 434 M CA 0.928 56.237 55.300 0.015 0.000 1.135 434 M CB 0.436 33.037 32.600 0.000 0.000 1.574 434 M HN 0.467 nan 8.290 nan 0.000 0.452 435 T N -1.127 113.425 114.554 -0.004 0.000 2.897 435 T HA 0.359 4.711 4.350 0.004 0.000 0.278 435 T C 1.242 175.907 174.700 -0.059 0.000 0.981 435 T CA -0.661 61.424 62.100 -0.026 0.000 0.973 435 T CB 0.934 69.794 68.868 -0.014 0.000 1.092 435 T HN 0.591 nan 8.240 nan 0.000 0.543 436 V N -0.635 119.214 119.914 -0.109 0.000 2.392 436 V HA -0.123 3.999 4.120 0.004 0.000 0.249 436 V C 2.278 178.282 176.094 -0.151 0.000 1.059 436 V CA 1.566 63.752 62.300 -0.190 0.000 1.051 436 V CB -1.136 30.445 31.823 -0.403 0.000 0.658 436 V HN 0.814 nan 8.190 nan 0.000 0.455 437 E N 0.652 120.799 120.200 -0.087 0.000 2.110 437 E HA -0.234 4.119 4.350 0.004 0.000 0.193 437 E C 2.303 178.908 176.600 0.008 0.000 0.988 437 E CA 1.756 58.133 56.400 -0.039 0.000 0.804 437 E CB -0.354 29.359 29.700 0.023 0.000 0.745 437 E HN 0.790 nan 8.360 nan 0.000 0.458 438 Q N 0.376 120.203 119.800 0.045 0.000 2.167 438 Q HA -0.008 4.334 4.340 0.004 0.000 0.202 438 Q C 2.439 178.468 176.000 0.047 0.000 0.970 438 Q CA 0.545 56.428 55.803 0.133 0.000 0.855 438 Q CB -0.096 28.683 28.738 0.069 0.000 0.911 438 Q HN 0.255 nan 8.270 nan 0.000 0.438 439 L N 0.830 122.015 121.223 -0.063 0.000 2.187 439 L HA -0.263 4.080 4.340 0.004 0.000 0.213 439 L C 2.304 179.031 176.870 -0.238 0.000 1.100 439 L CA 1.139 55.901 54.840 -0.131 0.000 0.765 439 L CB -0.427 41.537 42.059 -0.159 0.000 0.904 439 L HN 0.343 nan 8.230 nan 0.000 0.437 440 Q N -0.596 119.011 119.800 -0.323 0.000 2.152 440 Q HA -0.254 4.088 4.340 0.004 0.000 0.206 440 Q C 1.475 177.233 176.000 -0.404 0.000 0.985 440 Q CA 1.873 57.380 55.803 -0.493 0.000 0.863 440 Q CB -0.273 28.199 28.738 -0.443 0.000 0.904 440 Q HN 0.677 nan 8.270 nan 0.000 0.422 441 H N -0.598 118.435 119.070 -0.061 0.000 2.539 441 H HA 0.203 4.762 4.556 0.004 0.000 0.269 441 H C -0.105 175.196 175.328 -0.045 0.000 0.980 441 H CA -0.495 55.540 56.048 -0.021 0.000 1.152 441 H CB 0.166 29.924 29.762 -0.005 0.000 1.407 441 H HN 0.062 nan 8.280 nan 0.000 0.564 442 L N 1.978 123.192 121.223 -0.016 0.000 2.559 442 L HA -0.053 4.290 4.340 0.004 0.000 0.274 442 L C 0.593 177.443 176.870 -0.032 0.000 1.205 442 L CA 0.672 55.488 54.840 -0.040 0.000 0.907 442 L CB 0.376 42.381 42.059 -0.090 0.000 1.153 442 L HN 0.398 nan 8.230 nan 0.000 0.490 443 E N 5.291 125.485 120.200 -0.010 0.000 2.121 443 E HA 0.389 4.741 4.350 0.004 0.000 0.255 443 E C -0.907 175.689 176.600 -0.007 0.000 0.906 443 E CA -0.422 55.979 56.400 0.001 0.000 0.745 443 E CB 0.701 30.412 29.700 0.018 0.000 1.155 443 E HN 0.502 nan 8.360 nan 0.000 0.424 444 L N 1.501 122.716 121.223 -0.013 0.000 2.376 444 L HA 0.414 4.756 4.340 0.004 0.000 0.267 444 L C 0.440 177.327 176.870 0.027 0.000 1.035 444 L CA -1.077 53.755 54.840 -0.013 0.000 0.800 444 L CB 1.670 43.704 42.059 -0.043 0.000 1.290 444 L HN 0.351 nan 8.230 nan 0.000 0.462 445 S N 0.483 116.197 115.700 0.023 0.000 2.465 445 S HA 0.139 4.612 4.470 0.004 0.000 0.280 445 S C -0.793 173.899 174.600 0.152 0.000 1.232 445 S CA 0.010 58.237 58.200 0.044 0.000 1.066 445 S CB -0.441 62.749 63.200 -0.017 0.000 0.929 445 S HN 0.388 nan 8.310 nan 0.000 0.494 446 Y N 2.783 123.088 120.300 0.008 0.000 2.338 446 Y HA 0.579 5.131 4.550 0.004 0.000 0.328 446 Y C -0.355 175.571 175.900 0.043 0.000 0.965 446 Y CA -0.756 57.362 58.100 0.029 0.000 1.208 446 Y CB 0.407 38.881 38.460 0.025 0.000 1.132 446 Y HN 0.703 nan 8.280 nan 0.000 0.469 447 A N 6.505 129.226 122.820 -0.166 0.000 2.515 447 A HA 0.597 4.919 4.320 0.004 0.000 0.296 447 A C -2.587 174.777 177.584 -0.366 0.000 1.094 447 A CA -1.989 49.766 52.037 -0.471 0.000 0.718 447 A CB 1.643 20.563 19.000 -0.133 0.000 1.307 447 A HN 0.563 nan 8.150 nan 0.000 0.408 448 P HA -0.067 nan 4.420 nan 0.000 0.216 448 P C -1.584 175.150 177.300 -0.943 0.000 1.150 448 P CA 1.604 64.479 63.100 -0.376 0.000 0.837 448 P CB -0.648 30.949 31.700 -0.172 0.000 0.786 449 P HA -0.115 nan 4.420 nan 0.000 0.222 449 P C 0.523 177.076 177.300 -1.245 0.000 1.147 449 P CA 1.458 63.527 63.100 -1.717 0.000 0.790 449 P CB -0.334 30.319 31.700 -1.745 0.000 0.780 450 Y N -2.618 117.470 120.300 -0.354 0.000 2.423 450 Y HA 0.495 5.048 4.550 0.005 0.000 0.257 450 Y C 1.457 177.376 175.900 0.031 0.000 1.087 450 Y CA 0.047 58.075 58.100 -0.119 0.000 1.258 450 Y CB 0.354 38.757 38.460 -0.095 0.000 1.237 450 Y HN -0.150 nan 8.280 nan 0.000 0.517 451 G N -0.424 108.519 108.800 0.238 0.000 2.634 451 G HA2 0.529 4.491 3.960 0.004 0.000 0.309 451 G HA3 0.529 4.491 3.960 0.004 0.000 0.309 451 G C -1.317 173.716 174.900 0.221 0.000 1.299 451 G CA -0.321 44.924 45.100 0.242 0.000 0.798 451 G HN 0.079 nan 8.290 nan 0.000 0.490 452 S N -1.966 113.669 115.700 -0.109 0.000 2.607 452 S HA 0.679 5.151 4.470 0.004 0.000 0.273 452 S C 1.120 175.085 174.600 -1.058 0.000 1.148 452 S CA 0.539 58.378 58.200 -0.602 0.000 0.833 452 S CB 1.448 64.494 63.200 -0.256 0.000 1.130 452 S HN 1.996 nan 8.310 nan 0.000 0.470 453 A N 1.022 123.089 122.820 -1.254 0.000 1.948 453 A HA 0.051 4.374 4.320 0.004 0.000 0.220 453 A C 0.757 178.165 177.584 -0.293 0.000 1.177 453 A CA 1.206 52.828 52.037 -0.692 0.000 0.636 453 A CB -0.539 18.290 19.000 -0.285 0.000 0.815 453 A HN 0.730 nan 8.150 nan 0.000 0.449 454 K N 0.409 120.671 120.400 -0.231 0.000 2.413 454 K HA 0.343 4.665 4.320 0.004 0.000 0.257 454 K C -1.575 174.922 176.600 -0.172 0.000 0.946 454 K CA -0.589 55.619 56.287 -0.131 0.000 0.823 454 K CB 1.702 34.200 32.500 -0.002 0.000 1.109 454 K HN 0.278 nan 8.250 nan 0.000 0.427 455 D N 1.122 121.408 120.400 -0.190 0.000 2.357 455 D HA 0.001 4.644 4.640 0.004 0.000 0.242 455 D C 1.446 177.601 176.300 -0.243 0.000 1.153 455 D CA -0.147 53.734 54.000 -0.199 0.000 0.918 455 D CB 1.109 41.792 40.800 -0.195 0.000 1.181 455 D HN 0.153 nan 8.370 nan 0.000 0.435 456 V N 2.536 122.297 119.914 -0.254 0.000 2.242 456 V HA -0.339 3.783 4.120 0.004 0.000 0.257 456 V C 2.171 177.961 176.094 -0.507 0.000 1.073 456 V CA 1.615 63.701 62.300 -0.355 0.000 1.058 456 V CB -0.700 30.875 31.823 -0.412 0.000 0.664 456 V HN 0.634 nan 8.190 nan 0.000 0.451 457 I N 0.354 120.602 120.570 -0.536 0.000 2.226 457 I HA -0.209 3.963 4.170 0.004 0.000 0.245 457 I C 2.182 178.033 176.117 -0.442 0.000 1.100 457 I CA 1.968 62.947 61.300 -0.535 0.000 1.374 457 I CB -1.865 35.906 38.000 -0.381 0.000 1.057 457 I HN 0.454 nan 8.210 nan 0.000 0.413 458 N N 0.562 119.002 118.700 -0.433 0.000 2.084 458 N HA -0.190 4.553 4.740 0.004 0.000 0.190 458 N C 1.863 176.879 175.510 -0.822 0.000 1.030 458 N CA 1.042 53.704 53.050 -0.648 0.000 0.849 458 N CB -0.123 38.041 38.487 -0.539 0.000 1.012 458 N HN 0.347 nan 8.380 nan 0.000 0.423 459 Q N 0.755 120.295 119.800 -0.433 0.000 2.030 459 Q HA -0.135 4.207 4.340 0.004 0.000 0.204 459 Q C 2.328 178.235 176.000 -0.156 0.000 0.986 459 Q CA 1.616 57.314 55.803 -0.174 0.000 0.843 459 Q CB -0.757 27.936 28.738 -0.076 0.000 0.904 459 Q HN 0.453 nan 8.270 nan 0.000 0.420 460 A N 1.281 123.987 122.820 -0.191 0.000 1.927 460 A HA -0.204 4.119 4.320 0.004 0.000 0.220 460 A C 2.357 179.852 177.584 -0.149 0.000 1.185 460 A CA 2.475 54.462 52.037 -0.083 0.000 0.639 460 A CB -0.815 18.203 19.000 0.030 0.000 0.820 460 A HN 0.419 nan 8.150 nan 0.000 0.451 461 A N -1.281 121.365 122.820 -0.290 0.000 1.930 461 A HA 0.092 4.414 4.320 0.004 0.000 0.217 461 A C 1.902 179.346 177.584 -0.233 0.000 1.175 461 A CA 1.517 53.360 52.037 -0.324 0.000 0.627 461 A CB -0.672 18.075 19.000 -0.422 0.000 0.815 461 A HN 0.438 nan 8.150 nan 0.000 0.443 462 F N 0.194 120.064 119.950 -0.134 0.000 2.102 462 F HA -0.130 4.400 4.527 0.004 0.000 0.298 462 F C 2.518 178.266 175.800 -0.087 0.000 1.105 462 F CA 1.091 59.026 58.000 -0.108 0.000 1.239 462 F CB -1.213 37.738 39.000 -0.083 0.000 0.991 462 F HN 0.026 nan 8.300 nan 0.000 0.474 463 V N 0.165 120.150 119.914 0.119 0.000 2.295 463 V HA -0.279 3.843 4.120 0.004 0.000 0.246 463 V C 2.639 178.744 176.094 0.019 0.000 1.049 463 V CA 1.752 64.095 62.300 0.072 0.000 1.024 463 V CB -1.599 30.275 31.823 0.085 0.000 0.648 463 V HN 0.348 nan 8.190 nan 0.000 0.447 464 A N -0.207 122.560 122.820 -0.089 0.000 1.902 464 A HA -0.191 4.131 4.320 0.004 0.000 0.217 464 A C 2.485 179.935 177.584 -0.224 0.000 1.181 464 A CA 2.234 54.095 52.037 -0.293 0.000 0.623 464 A CB -0.689 17.763 19.000 -0.914 0.000 0.818 464 A HN 0.506 nan 8.150 nan 0.000 0.443 465 S N 0.602 116.206 115.700 -0.159 0.000 2.383 465 S HA -0.144 4.329 4.470 0.004 0.000 0.227 465 S C 1.871 176.476 174.600 0.009 0.000 1.026 465 S CA 1.201 59.360 58.200 -0.068 0.000 0.981 465 S CB -0.464 62.720 63.200 -0.026 0.000 0.818 465 S HN 0.657 nan 8.310 nan 0.000 0.472 466 N N 1.842 120.559 118.700 0.028 0.000 2.094 466 N HA -0.060 4.683 4.740 0.004 0.000 0.191 466 N C 1.604 177.139 175.510 0.042 0.000 1.023 466 N CA 1.163 54.234 53.050 0.035 0.000 0.857 466 N CB -0.543 37.960 38.487 0.027 0.000 1.013 466 N HN 0.398 nan 8.380 nan 0.000 0.426 467 I N 0.892 121.496 120.570 0.057 0.000 2.142 467 I HA -0.226 3.947 4.170 0.004 0.000 0.240 467 I C 2.023 178.206 176.117 0.110 0.000 1.078 467 I CA 0.862 62.217 61.300 0.092 0.000 1.343 467 I CB -0.260 37.848 38.000 0.179 0.000 1.046 467 I HN 0.044 nan 8.210 nan 0.000 0.405 468 I N 0.753 121.400 120.570 0.128 0.000 2.194 468 I HA -0.333 3.840 4.170 0.004 0.000 0.246 468 I C 2.127 178.290 176.117 0.076 0.000 1.093 468 I CA 1.725 63.094 61.300 0.116 0.000 1.355 468 I CB -0.405 37.651 38.000 0.094 0.000 1.046 468 I HN 0.182 nan 8.210 nan 0.000 0.413 469 K N 0.512 120.948 120.400 0.061 0.000 2.459 469 K HA 0.126 4.449 4.320 0.004 0.000 0.193 469 K C 1.244 177.880 176.600 0.059 0.000 1.030 469 K CA 0.670 56.989 56.287 0.053 0.000 1.026 469 K CB 0.134 32.661 32.500 0.045 0.000 0.809 469 K HN 0.481 nan 8.250 nan 0.000 0.504 470 G N 1.775 110.615 108.800 0.067 0.000 2.148 470 G HA2 -0.240 3.722 3.960 0.004 0.000 0.254 470 G HA3 -0.240 3.722 3.960 0.004 0.000 0.254 470 G C 0.166 175.129 174.900 0.105 0.000 0.981 470 G CA 0.474 45.622 45.100 0.079 0.000 0.670 470 G HN 0.329 nan 8.290 nan 0.000 0.528 471 D N 0.380 120.837 120.400 0.096 0.000 2.349 471 D HA 0.439 5.082 4.640 0.004 0.000 0.224 471 D C 1.194 177.596 176.300 0.169 0.000 1.029 471 D CA 1.255 55.335 54.000 0.133 0.000 0.879 471 D CB 0.459 41.311 40.800 0.087 0.000 0.906 471 D HN 0.976 nan 8.370 nan 0.000 0.528 472 A N -0.272 122.579 122.820 0.051 0.000 2.572 472 A HA 0.626 4.948 4.320 0.004 0.000 0.295 472 A C -0.786 176.702 177.584 -0.160 0.000 1.072 472 A CA -0.575 51.301 52.037 -0.268 0.000 0.691 472 A CB 1.785 20.652 19.000 -0.222 0.000 1.291 472 A HN -0.083 nan 8.150 nan 0.000 0.404 473 T N 3.813 118.168 114.554 -0.332 0.000 2.890 473 T HA 0.672 5.024 4.350 0.004 0.000 0.295 473 T C -2.955 171.666 174.700 -0.132 0.000 0.993 473 T CA -0.919 61.149 62.100 -0.054 0.000 0.979 473 T CB 1.797 70.764 68.868 0.165 0.000 0.967 473 T HN 0.555 nan 8.240 nan 0.000 0.441 474 P HA 0.694 nan 4.420 nan 0.000 0.285 474 P C -1.050 176.122 177.300 -0.212 0.000 1.269 474 P CA -0.832 62.155 63.100 -0.189 0.000 0.844 474 P CB 1.106 32.661 31.700 -0.242 0.000 1.094 475 I N -1.341 119.091 120.570 -0.230 0.000 3.002 475 I HA 0.569 4.742 4.170 0.004 0.000 0.310 475 I C 0.224 176.128 176.117 -0.356 0.000 1.087 475 I CA -1.026 60.125 61.300 -0.249 0.000 1.017 475 I CB 1.486 39.448 38.000 -0.063 0.000 1.226 475 I HN 0.260 nan 8.210 nan 0.000 0.443 476 H N 1.522 120.614 119.070 0.035 0.000 2.693 476 H HA 0.364 4.923 4.556 0.004 0.000 0.348 476 H C 0.384 175.717 175.328 0.008 0.000 1.222 476 H CA -0.721 55.350 56.048 0.037 0.000 1.270 476 H CB 1.407 31.126 29.762 -0.073 0.000 1.798 476 H HN 0.811 nan 8.280 nan 0.000 0.592 477 F N 0.438 120.596 119.950 0.347 0.000 2.269 477 F HA -0.120 4.409 4.527 0.005 0.000 0.301 477 F C 1.308 177.253 175.800 0.243 0.000 1.082 477 F CA 0.821 58.999 58.000 0.297 0.000 1.360 477 F CB -0.399 38.722 39.000 0.203 0.000 1.041 477 F HN 0.354 nan 8.300 nan 0.000 0.512 478 D N 0.093 120.205 120.400 -0.480 0.000 2.319 478 D HA -0.047 4.596 4.640 0.004 0.000 0.230 478 D C 1.198 177.461 176.300 -0.063 0.000 1.094 478 D CA 0.227 54.093 54.000 -0.224 0.000 0.856 478 D CB -0.234 40.318 40.800 -0.413 0.000 0.915 478 D HN 0.567 nan 8.370 nan 0.000 0.517 479 Q N -0.502 119.293 119.800 -0.009 0.000 2.245 479 Q HA 0.323 4.665 4.340 0.004 0.000 0.250 479 Q C 1.829 177.848 176.000 0.030 0.000 0.830 479 Q CA -0.176 55.631 55.803 0.007 0.000 0.950 479 Q CB 1.128 29.864 28.738 -0.004 0.000 1.124 479 Q HN 0.184 nan 8.270 nan 0.000 0.502 480 I N 0.934 121.537 120.570 0.056 0.000 3.030 480 I HA -0.108 4.065 4.170 0.004 0.000 0.270 480 I C 0.687 176.813 176.117 0.014 0.000 1.211 480 I CA 0.709 62.020 61.300 0.019 0.000 1.479 480 I CB 0.452 38.434 38.000 -0.031 0.000 1.105 480 I HN 0.063 nan 8.210 nan 0.000 0.447 481 D N 1.058 121.504 120.400 0.077 0.000 2.371 481 D HA -0.102 4.541 4.640 0.004 0.000 0.221 481 D C 0.485 176.812 176.300 0.045 0.000 0.986 481 D CA 0.705 54.750 54.000 0.075 0.000 0.899 481 D CB -0.256 40.622 40.800 0.130 0.000 0.902 481 D HN 0.229 nan 8.370 nan 0.000 0.530 482 N N 0.760 119.482 118.700 0.037 0.000 3.114 482 N HA 0.099 4.842 4.740 0.004 0.000 0.289 482 N C -1.202 174.321 175.510 0.021 0.000 1.519 482 N CA -0.277 52.789 53.050 0.027 0.000 1.026 482 N CB -0.075 38.427 38.487 0.024 0.000 1.306 482 N HN -0.176 nan 8.380 nan 0.000 0.495 483 L N 0.610 121.845 121.223 0.020 0.000 2.375 483 L HA 0.535 4.878 4.340 0.004 0.000 0.268 483 L C 1.018 177.901 176.870 0.021 0.000 1.058 483 L CA -0.400 54.452 54.840 0.021 0.000 0.803 483 L CB 1.387 43.459 42.059 0.022 0.000 1.212 483 L HN 0.410 nan 8.230 nan 0.000 0.451 484 S N 0.106 115.819 115.700 0.022 0.000 2.719 484 S HA 0.360 4.833 4.470 0.004 0.000 0.285 484 S C 0.703 175.316 174.600 0.021 0.000 1.137 484 S CA -0.525 57.687 58.200 0.020 0.000 1.012 484 S CB 0.818 64.030 63.200 0.019 0.000 1.134 484 S HN 0.610 nan 8.310 nan 0.000 0.544 485 E N 0.410 120.622 120.200 0.020 0.000 2.371 485 E HA -0.080 4.272 4.350 0.004 0.000 0.194 485 E C 0.379 176.993 176.600 0.023 0.000 1.012 485 E CA 0.664 57.076 56.400 0.020 0.000 0.860 485 E CB -0.020 29.690 29.700 0.017 0.000 0.811 485 E HN 0.782 nan 8.360 nan 0.000 0.502 486 D N 0.337 120.751 120.400 0.024 0.000 2.460 486 D HA -0.016 4.627 4.640 0.004 0.000 0.229 486 D C -0.252 176.070 176.300 0.036 0.000 1.170 486 D CA -0.055 53.962 54.000 0.028 0.000 0.827 486 D CB 0.161 40.975 40.800 0.025 0.000 0.973 486 D HN 0.069 nan 8.370 nan 0.000 0.496 487 Q N 0.312 120.134 119.800 0.036 0.000 2.342 487 Q HA 0.538 4.880 4.340 0.004 0.000 0.267 487 Q C -1.381 174.646 176.000 0.044 0.000 1.038 487 Q CA -1.064 54.765 55.803 0.044 0.000 0.832 487 Q CB 2.836 31.599 28.738 0.041 0.000 1.323 487 Q HN 0.110 nan 8.270 nan 0.000 0.448 488 L N 3.109 124.363 121.223 0.051 0.000 2.372 488 L HA 0.392 4.735 4.340 0.004 0.000 0.274 488 L C -1.597 175.307 176.870 0.057 0.000 0.988 488 L CA -0.774 54.094 54.840 0.047 0.000 0.833 488 L CB 1.489 43.574 42.059 0.043 0.000 1.236 488 L HN 0.569 nan 8.230 nan 0.000 0.410 489 L N 5.743 127.007 121.223 0.068 0.000 2.418 489 L HA 0.316 4.659 4.340 0.004 0.000 0.274 489 L C -1.004 175.938 176.870 0.120 0.000 1.135 489 L CA 0.740 55.649 54.840 0.115 0.000 0.870 489 L CB 0.259 42.383 42.059 0.109 0.000 1.154 489 L HN 0.633 nan 8.230 nan 0.000 0.462 490 L N 5.263 126.562 121.223 0.126 0.000 2.343 490 L HA 0.389 4.731 4.340 0.004 0.000 0.278 490 L C -0.990 175.770 176.870 -0.183 0.000 0.996 490 L CA -0.581 54.259 54.840 -0.001 0.000 0.831 490 L CB 1.613 43.646 42.059 -0.045 0.000 1.232 490 L HN 0.587 nan 8.230 nan 0.000 0.413 491 D N 3.676 123.866 120.400 -0.351 0.000 2.339 491 D HA 0.111 4.754 4.640 0.004 0.000 0.241 491 D C 0.811 176.834 176.300 -0.462 0.000 1.183 491 D CA -0.185 53.312 54.000 -0.838 0.000 0.859 491 D CB 1.723 42.203 40.800 -0.534 0.000 1.067 491 D HN 0.409 nan 8.370 nan 0.000 0.484 492 V N 2.119 121.764 119.914 -0.449 0.000 3.633 492 V HA 0.280 4.402 4.120 0.004 0.000 0.283 492 V C 0.957 176.932 176.094 -0.198 0.000 1.305 492 V CA -0.210 61.941 62.300 -0.248 0.000 1.153 492 V CB -0.633 31.090 31.823 -0.165 0.000 0.950 492 V HN 0.235 nan 8.190 nan 0.000 0.432 493 R N 1.160 121.514 120.500 -0.243 0.000 2.738 493 R HA 0.277 4.620 4.340 0.004 0.000 0.275 493 R C -0.063 176.171 176.300 -0.110 0.000 1.121 493 R CA -0.278 55.735 56.100 -0.145 0.000 1.207 493 R CB 0.062 30.281 30.300 -0.136 0.000 1.141 493 R HN 0.376 nan 8.270 nan 0.000 0.571 494 N N 0.933 119.591 118.700 -0.070 0.000 2.503 494 N HA 0.083 4.826 4.740 0.004 0.000 0.267 494 N C -1.835 173.641 175.510 -0.056 0.000 1.214 494 N CA -1.308 51.710 53.050 -0.055 0.000 0.959 494 N CB 0.519 38.986 38.487 -0.033 0.000 1.142 494 N HN 0.282 nan 8.380 nan 0.000 0.455 495 P HA -0.031 nan 4.420 nan 0.000 0.218 495 P C 1.116 178.395 177.300 -0.036 0.000 1.149 495 P CA 0.923 63.996 63.100 -0.045 0.000 0.817 495 P CB 0.070 31.748 31.700 -0.036 0.000 0.785 496 G N 0.410 109.194 108.800 -0.027 0.000 2.475 496 G HA2 -0.266 3.697 3.960 0.004 0.000 0.220 496 G HA3 -0.266 3.697 3.960 0.004 0.000 0.220 496 G C 1.417 176.306 174.900 -0.019 0.000 1.125 496 G CA 0.597 45.686 45.100 -0.017 0.000 0.755 496 G HN 0.316 nan 8.290 nan 0.000 0.565 497 E N -0.484 119.699 120.200 -0.029 0.000 2.285 497 E HA 0.034 4.387 4.350 0.004 0.000 0.194 497 E C 2.213 178.777 176.600 -0.060 0.000 0.997 497 E CA -0.015 56.366 56.400 -0.031 0.000 0.845 497 E CB -0.016 29.663 29.700 -0.035 0.000 0.782 497 E HN 0.301 nan 8.360 nan 0.000 0.491 498 L N 1.079 122.261 121.223 -0.069 0.000 2.275 498 L HA -0.158 4.185 4.340 0.004 0.000 0.215 498 L C 2.222 179.054 176.870 -0.063 0.000 1.119 498 L CA 1.231 56.019 54.840 -0.086 0.000 0.790 498 L CB -0.191 41.828 42.059 -0.066 0.000 0.919 498 L HN 0.050 nan 8.230 nan 0.000 0.443 499 Q N -0.574 119.205 119.800 -0.035 0.000 2.297 499 Q HA -0.069 4.274 4.340 0.004 0.000 0.204 499 Q C 1.680 177.679 176.000 -0.002 0.000 0.962 499 Q CA 0.749 56.543 55.803 -0.015 0.000 0.879 499 Q CB -0.281 28.453 28.738 -0.006 0.000 0.947 499 Q HN 0.674 nan 8.270 nan 0.000 0.462 500 N N 0.098 118.799 118.700 0.001 0.000 2.520 500 N HA -0.011 4.731 4.740 0.004 0.000 0.185 500 N C 0.543 176.090 175.510 0.061 0.000 1.068 500 N CA 0.580 53.653 53.050 0.039 0.000 0.911 500 N CB 0.382 38.907 38.487 0.064 0.000 0.961 500 N HN 0.160 nan 8.380 nan 0.000 0.446 501 G N -1.008 107.777 108.800 -0.026 0.000 2.335 501 G HA2 0.338 4.301 3.960 0.004 0.000 0.592 501 G HA3 0.338 4.301 3.960 0.004 0.000 0.592 501 G C -0.802 173.813 174.900 -0.474 0.000 1.442 501 G CA -0.626 44.445 45.100 -0.048 0.000 0.976 501 G HN 0.389 nan 8.290 nan 0.000 0.652 502 G N -1.173 107.416 108.800 -0.351 0.000 2.494 502 G HA2 0.708 4.670 3.960 0.004 0.000 0.308 502 G HA3 0.708 4.670 3.960 0.004 0.000 0.308 502 G C -1.557 173.280 174.900 -0.104 0.000 1.263 502 G CA -0.612 44.257 45.100 -0.384 0.000 0.840 502 G HN 1.159 nan 8.290 nan 0.000 0.479 503 L N 1.181 122.343 121.223 -0.101 0.000 2.341 503 L HA 0.439 4.781 4.340 0.004 0.000 0.278 503 L C 0.446 177.297 176.870 -0.032 0.000 1.005 503 L CA -0.762 53.989 54.840 -0.148 0.000 0.818 503 L CB 2.021 43.806 42.059 -0.457 0.000 1.259 503 L HN 0.780 nan 8.230 nan 0.000 0.418 504 E N 2.748 122.943 120.200 -0.008 0.000 2.868 504 E HA -0.091 4.262 4.350 0.004 0.000 0.246 504 E C 0.984 177.594 176.600 0.015 0.000 0.962 504 E CA 1.131 57.538 56.400 0.012 0.000 0.955 504 E CB 0.262 29.973 29.700 0.020 0.000 0.903 504 E HN 0.879 nan 8.360 nan 0.000 0.524 505 G N 2.592 111.406 108.800 0.025 0.000 2.157 505 G HA2 -0.300 3.663 3.960 0.004 0.000 0.248 505 G HA3 -0.300 3.663 3.960 0.004 0.000 0.248 505 G C 0.307 175.233 174.900 0.043 0.000 0.979 505 G CA 0.129 45.246 45.100 0.028 0.000 0.650 505 G HN 0.952 nan 8.290 nan 0.000 0.529 506 A N -0.108 122.754 122.820 0.071 0.000 2.511 506 A HA 0.594 4.917 4.320 0.004 0.000 0.242 506 A C 0.814 178.428 177.584 0.049 0.000 1.069 506 A CA 0.589 52.692 52.037 0.112 0.000 0.763 506 A CB 0.653 19.795 19.000 0.237 0.000 1.001 506 A HN 1.208 nan 8.150 nan 0.000 0.498 507 V N 3.288 123.218 119.914 0.027 0.000 2.607 507 V HA 0.177 4.299 4.120 0.004 0.000 0.289 507 V C 0.744 176.811 176.094 -0.045 0.000 1.053 507 V CA -0.613 61.681 62.300 -0.010 0.000 0.996 507 V CB 1.375 33.187 31.823 -0.018 0.000 0.995 507 V HN 0.952 nan 8.190 nan 0.000 0.476 508 N N 4.240 122.905 118.700 -0.059 0.000 2.511 508 N HA 0.457 5.199 4.740 0.004 0.000 0.249 508 N C -1.244 174.210 175.510 -0.092 0.000 0.971 508 N CA -0.443 52.552 53.050 -0.091 0.000 0.938 508 N CB 0.727 39.168 38.487 -0.077 0.000 1.131 508 N HN 0.618 nan 8.380 nan 0.000 0.505 509 I N 4.696 125.198 120.570 -0.114 0.000 2.495 509 I HA 0.294 4.467 4.170 0.004 0.000 0.277 509 I C -2.333 173.719 176.117 -0.109 0.000 1.045 509 I CA -2.127 59.110 61.300 -0.105 0.000 1.135 509 I CB 1.780 39.713 38.000 -0.112 0.000 1.241 509 I HN 0.286 nan 8.210 nan 0.000 0.469 510 P HA -0.093 nan 4.420 nan 0.000 0.263 510 P C 1.122 178.378 177.300 -0.073 0.000 1.175 510 P CA 0.304 63.354 63.100 -0.082 0.000 0.761 510 P CB 0.961 32.625 31.700 -0.059 0.000 0.794 511 V N 3.118 122.990 119.914 -0.070 0.000 2.370 511 V HA -0.273 3.849 4.120 0.004 0.000 0.252 511 V C 1.248 177.319 176.094 -0.039 0.000 1.068 511 V CA 2.264 64.532 62.300 -0.054 0.000 1.061 511 V CB -0.661 31.140 31.823 -0.038 0.000 0.656 511 V HN 0.548 nan 8.190 nan 0.000 0.455 512 D N -0.706 119.675 120.400 -0.032 0.000 2.349 512 D HA -0.020 4.622 4.640 0.004 0.000 0.224 512 D C 1.700 177.986 176.300 -0.023 0.000 1.029 512 D CA 0.575 54.562 54.000 -0.022 0.000 0.879 512 D CB 0.141 40.933 40.800 -0.015 0.000 0.906 512 D HN 0.669 nan 8.370 nan 0.000 0.528 513 E N -0.259 119.920 120.200 -0.034 0.000 2.498 513 E HA 0.053 4.405 4.350 0.004 0.000 0.203 513 E C 1.563 178.137 176.600 -0.043 0.000 1.013 513 E CA -0.183 56.197 56.400 -0.033 0.000 0.927 513 E CB 0.587 30.265 29.700 -0.037 0.000 1.012 513 E HN 0.036 nan 8.360 nan 0.000 0.482 514 L N 1.169 122.361 121.223 -0.051 0.000 2.109 514 L HA -0.009 4.333 4.340 0.004 0.000 0.207 514 L C 2.298 179.134 176.870 -0.056 0.000 1.086 514 L CA 1.608 56.405 54.840 -0.072 0.000 0.760 514 L CB -0.095 41.912 42.059 -0.086 0.000 0.910 514 L HN -0.084 nan 8.230 nan 0.000 0.437 515 R N -0.561 119.921 120.500 -0.030 0.000 2.105 515 R HA -0.178 4.164 4.340 0.004 0.000 0.239 515 R C 1.543 177.854 176.300 0.018 0.000 1.135 515 R CA 1.966 58.062 56.100 -0.007 0.000 0.967 515 R CB -0.212 30.089 30.300 0.002 0.000 0.861 515 R HN 0.411 nan 8.270 nan 0.000 0.442 516 D N -0.606 119.804 120.400 0.016 0.000 2.289 516 D HA -0.008 4.634 4.640 0.004 0.000 0.207 516 D C 0.979 177.317 176.300 0.064 0.000 0.966 516 D CA 0.809 54.841 54.000 0.054 0.000 0.868 516 D CB 0.231 41.054 40.800 0.039 0.000 0.943 516 D HN 0.188 nan 8.370 nan 0.000 0.514 517 R N -0.151 120.317 120.500 -0.053 0.000 2.546 517 R HA 0.294 4.637 4.340 0.004 0.000 0.320 517 R C 1.581 177.677 176.300 -0.340 0.000 1.021 517 R CA -0.171 55.793 56.100 -0.226 0.000 1.088 517 R CB 0.282 30.491 30.300 -0.152 0.000 1.278 517 R HN 0.079 nan 8.270 nan 0.000 0.557 518 M N 0.673 120.163 119.600 -0.184 0.000 2.254 518 M HA -0.125 4.357 4.480 0.004 0.000 0.265 518 M C 2.019 178.285 176.300 -0.056 0.000 1.066 518 M CA 1.595 56.826 55.300 -0.115 0.000 1.123 518 M CB 0.036 32.633 32.600 -0.004 0.000 1.388 518 M HN 0.281 nan 8.290 nan 0.000 0.425 519 H N -0.807 118.297 119.070 0.056 0.000 2.489 519 H HA -0.142 4.417 4.556 0.004 0.000 0.295 519 H C 1.046 176.408 175.328 0.056 0.000 1.082 519 H CA 1.574 57.662 56.048 0.068 0.000 1.295 519 H CB -1.067 28.720 29.762 0.040 0.000 1.380 519 H HN 0.572 nan 8.280 nan 0.000 0.548 520 E N 1.027 121.022 120.200 -0.342 0.000 2.331 520 E HA -0.004 4.348 4.350 0.004 0.000 0.199 520 E C 0.321 176.897 176.600 -0.041 0.000 1.008 520 E CA 0.300 56.606 56.400 -0.156 0.000 0.843 520 E CB 0.086 29.655 29.700 -0.218 0.000 0.761 520 E HN 0.467 nan 8.360 nan 0.000 0.507 521 L N 2.474 123.696 121.223 -0.003 0.000 2.295 521 L HA 0.335 4.678 4.340 0.004 0.000 0.285 521 L C -2.197 174.792 176.870 0.198 0.000 1.035 521 L CA -2.360 52.514 54.840 0.057 0.000 0.806 521 L CB 1.022 43.053 42.059 -0.047 0.000 1.214 521 L HN -0.184 nan 8.230 nan 0.000 0.426 522 P HA 0.137 nan 4.420 nan 0.000 0.280 522 P C -0.296 177.109 177.300 0.175 0.000 1.244 522 P CA -0.580 62.603 63.100 0.137 0.000 0.784 522 P CB 1.685 33.431 31.700 0.077 0.000 0.913 523 K N 1.905 122.312 120.400 0.010 0.000 2.439 523 K HA -0.114 4.209 4.320 0.004 0.000 0.197 523 K C 0.694 177.245 176.600 -0.081 0.000 1.041 523 K CA 1.213 57.376 56.287 -0.206 0.000 0.970 523 K CB -0.277 31.993 32.500 -0.383 0.000 0.773 523 K HN 0.450 nan 8.250 nan 0.000 0.479 524 D N -0.885 119.505 120.400 -0.018 0.000 2.325 524 D HA 0.020 4.663 4.640 0.004 0.000 0.225 524 D C -0.473 175.843 176.300 0.027 0.000 1.096 524 D CA 0.084 54.083 54.000 -0.003 0.000 0.844 524 D CB 0.229 41.027 40.800 -0.004 0.000 0.925 524 D HN -0.066 nan 8.370 nan 0.000 0.513 525 K N 0.468 120.903 120.400 0.058 0.000 2.324 525 K HA 0.214 4.536 4.320 0.004 0.000 0.253 525 K C -0.661 175.995 176.600 0.093 0.000 0.932 525 K CA -0.826 55.501 56.287 0.067 0.000 0.799 525 K CB 2.296 34.835 32.500 0.066 0.000 1.154 525 K HN 0.003 nan 8.250 nan 0.000 0.425 526 E N 4.369 124.613 120.200 0.074 0.000 2.328 526 E HA 0.006 4.359 4.350 0.004 0.000 0.265 526 E C -0.422 176.228 176.600 0.082 0.000 1.057 526 E CA -0.402 56.048 56.400 0.083 0.000 0.916 526 E CB 0.435 30.174 29.700 0.066 0.000 0.993 526 E HN 0.305 nan 8.360 nan 0.000 0.446 527 I N 5.954 126.577 120.570 0.087 0.000 2.416 527 I HA 0.144 4.316 4.170 0.004 0.000 0.288 527 I C 0.167 176.329 176.117 0.075 0.000 1.051 527 I CA -0.507 60.826 61.300 0.054 0.000 1.375 527 I CB 0.572 38.561 38.000 -0.020 0.000 1.407 527 I HN 0.502 nan 8.210 nan 0.000 0.516 528 I N 8.041 128.661 120.570 0.084 0.000 2.390 528 I HA 0.401 4.574 4.170 0.004 0.000 0.283 528 I C 0.111 176.325 176.117 0.161 0.000 1.016 528 I CA -0.498 60.871 61.300 0.115 0.000 1.151 528 I CB 1.041 39.099 38.000 0.096 0.000 1.293 528 I HN 0.347 nan 8.210 nan 0.000 0.458 529 I N 7.416 128.089 120.570 0.173 0.000 2.460 529 I HA 0.506 4.678 4.170 0.004 0.000 0.298 529 I C -0.363 175.921 176.117 0.277 0.000 0.989 529 I CA -0.689 60.710 61.300 0.165 0.000 1.173 529 I CB 1.606 39.672 38.000 0.110 0.000 1.338 529 I HN 0.420 nan 8.210 nan 0.000 0.456 530 F N 2.964 122.936 119.950 0.036 0.000 2.613 530 F HA 0.868 5.397 4.527 0.004 0.000 0.310 530 F C -0.329 175.501 175.800 0.051 0.000 1.085 530 F CA -0.521 57.512 58.000 0.056 0.000 0.945 530 F CB 1.446 40.478 39.000 0.053 0.000 1.298 530 F HN 0.494 nan 8.300 nan 0.000 0.455 531 S N 1.063 116.826 115.700 0.106 0.000 3.081 531 S HA 0.369 4.842 4.470 0.004 0.000 0.316 531 S C 0.452 175.167 174.600 0.193 0.000 1.089 531 S CA -0.208 57.997 58.200 0.007 0.000 0.897 531 S CB 1.315 64.524 63.200 0.015 0.000 1.358 531 S HN 0.787 nan 8.310 nan 0.000 0.678 532 Q N 0.297 120.185 119.800 0.148 0.000 2.062 532 Q HA 0.053 4.396 4.340 0.004 0.000 0.196 532 Q C 1.525 177.648 176.000 0.206 0.000 0.967 532 Q CA 2.327 58.249 55.803 0.199 0.000 0.832 532 Q CB -0.343 28.474 28.738 0.132 0.000 0.899 532 Q HN 0.847 nan 8.270 nan 0.000 0.442 533 V N -4.892 115.135 119.914 0.187 0.000 3.432 533 V HA 0.644 4.766 4.120 0.004 0.000 0.298 533 V C 0.922 177.191 176.094 0.293 0.000 1.464 533 V CA 0.687 63.131 62.300 0.241 0.000 1.046 533 V CB 0.538 32.506 31.823 0.240 0.000 0.887 533 V HN 0.361 nan 8.190 nan 0.000 0.441 534 G N 1.118 110.058 108.800 0.232 0.000 2.307 534 G HA2 -0.294 3.668 3.960 0.004 0.000 0.210 534 G HA3 -0.294 3.668 3.960 0.004 0.000 0.210 534 G C 0.631 175.621 174.900 0.149 0.000 1.005 534 G CA 0.506 45.733 45.100 0.212 0.000 0.634 534 G HN 0.641 nan 8.290 nan 0.000 0.496 535 L N 0.704 122.008 121.223 0.135 0.000 2.049 535 L HA 0.326 4.668 4.340 0.004 0.000 0.203 535 L C 2.871 179.786 176.870 0.075 0.000 1.074 535 L CA 1.999 56.900 54.840 0.101 0.000 0.749 535 L CB -0.389 41.727 42.059 0.096 0.000 0.907 535 L HN 0.265 nan 8.230 nan 0.000 0.439 536 R N -0.005 120.533 120.500 0.063 0.000 2.091 536 R HA -0.141 4.202 4.340 0.004 0.000 0.238 536 R C 2.238 178.561 176.300 0.038 0.000 1.136 536 R CA 1.314 57.437 56.100 0.038 0.000 0.959 536 R CB -0.981 29.328 30.300 0.014 0.000 0.856 536 R HN 0.616 nan 8.270 nan 0.000 0.437 537 G N 0.949 109.780 108.800 0.052 0.000 2.469 537 G HA2 -0.386 3.577 3.960 0.004 0.000 0.220 537 G HA3 -0.386 3.577 3.960 0.004 0.000 0.220 537 G C 1.210 176.170 174.900 0.100 0.000 1.136 537 G CA 1.278 46.418 45.100 0.067 0.000 0.759 537 G HN 0.355 nan 8.290 nan 0.000 0.562 538 N N -0.194 118.560 118.700 0.090 0.000 2.120 538 N HA -0.102 4.640 4.740 0.004 0.000 0.188 538 N C 2.137 177.729 175.510 0.137 0.000 1.024 538 N CA 1.451 54.558 53.050 0.095 0.000 0.852 538 N CB -0.172 38.350 38.487 0.059 0.000 1.003 538 N HN 0.155 nan 8.380 nan 0.000 0.424 539 V N 0.635 120.601 119.914 0.087 0.000 2.307 539 V HA -0.174 3.948 4.120 0.004 0.000 0.245 539 V C 2.419 178.549 176.094 0.060 0.000 1.045 539 V CA 1.821 64.160 62.300 0.065 0.000 1.024 539 V CB -1.221 30.622 31.823 0.034 0.000 0.651 539 V HN 0.500 nan 8.190 nan 0.000 0.449 540 A N -0.560 122.287 122.820 0.046 0.000 1.873 540 A HA -0.339 3.983 4.320 0.004 0.000 0.218 540 A C 2.179 179.783 177.584 0.033 0.000 1.193 540 A CA 2.477 54.520 52.037 0.011 0.000 0.629 540 A CB -1.028 17.965 19.000 -0.012 0.000 0.826 540 A HN 0.696 nan 8.150 nan 0.000 0.447 541 Y N 0.306 120.593 120.300 -0.022 0.000 2.114 541 Y HA -0.293 4.260 4.550 0.004 0.000 0.282 541 Y C 2.529 178.429 175.900 -0.000 0.000 1.165 541 Y CA 2.376 60.471 58.100 -0.009 0.000 1.148 541 Y CB -0.115 38.355 38.460 0.017 0.000 0.972 541 Y HN 0.164 nan 8.280 nan 0.000 0.504 542 R N 0.516 121.104 120.500 0.147 0.000 2.092 542 R HA -0.139 4.204 4.340 0.004 0.000 0.231 542 R C 2.235 178.507 176.300 -0.046 0.000 1.119 542 R CA 1.683 57.815 56.100 0.053 0.000 0.970 542 R CB -0.771 29.605 30.300 0.127 0.000 0.864 542 R HN 0.602 nan 8.270 nan 0.000 0.440 543 Q N 0.320 120.100 119.800 -0.033 0.000 2.084 543 Q HA -0.092 4.250 4.340 0.004 0.000 0.202 543 Q C 2.301 178.263 176.000 -0.064 0.000 0.978 543 Q CA 1.251 57.030 55.803 -0.040 0.000 0.844 543 Q CB -0.134 28.578 28.738 -0.043 0.000 0.898 543 Q HN 0.288 nan 8.270 nan 0.000 0.426 544 L N -0.389 120.749 121.223 -0.143 0.000 2.027 544 L HA -0.170 4.173 4.340 0.004 0.000 0.206 544 L C 2.360 179.217 176.870 -0.022 0.000 1.074 544 L CA 0.770 55.513 54.840 -0.162 0.000 0.745 544 L CB -0.473 41.358 42.059 -0.380 0.000 0.898 544 L HN 0.072 nan 8.230 nan 0.000 0.433 545 V N 0.171 119.955 119.914 -0.217 0.000 2.515 545 V HA -0.246 3.877 4.120 0.004 0.000 0.250 545 V C 1.914 177.966 176.094 -0.069 0.000 1.058 545 V CA 1.888 64.073 62.300 -0.192 0.000 1.064 545 V CB -0.767 30.805 31.823 -0.419 0.000 0.675 545 V HN 0.505 nan 8.190 nan 0.000 0.461 546 N N 0.445 119.115 118.700 -0.050 0.000 2.364 546 N HA -0.133 4.609 4.740 0.004 0.000 0.183 546 N C 1.095 176.616 175.510 0.018 0.000 1.022 546 N CA 1.128 54.172 53.050 -0.009 0.000 0.883 546 N CB -0.112 38.373 38.487 -0.003 0.000 0.965 546 N HN 0.535 nan 8.380 nan 0.000 0.438 547 N N -0.807 117.930 118.700 0.063 0.000 2.235 547 N HA 0.164 4.906 4.740 0.004 0.000 0.209 547 N C 0.458 175.990 175.510 0.038 0.000 1.122 547 N CA 0.241 53.346 53.050 0.092 0.000 0.845 547 N CB 1.114 39.723 38.487 0.204 0.000 1.004 547 N HN 0.166 nan 8.380 nan 0.000 0.499 548 G N -0.408 108.403 108.800 0.019 0.000 2.141 548 G HA2 -0.295 3.668 3.960 0.004 0.000 0.242 548 G HA3 -0.295 3.668 3.960 0.004 0.000 0.242 548 G C -0.444 174.384 174.900 -0.120 0.000 0.982 548 G CA -0.364 44.699 45.100 -0.061 0.000 0.662 548 G HN 0.288 nan 8.290 nan 0.000 0.527 549 Y N 0.980 121.240 120.300 -0.067 0.000 2.336 549 Y HA 0.506 5.059 4.550 0.005 0.000 0.331 549 Y C 1.605 177.458 175.900 -0.079 0.000 1.211 549 Y CA -0.376 57.685 58.100 -0.065 0.000 1.346 549 Y CB 0.563 38.978 38.460 -0.075 0.000 1.271 549 Y HN 0.152 nan 8.280 nan 0.000 0.538 550 R N 1.948 122.514 120.500 0.109 0.000 2.438 550 R HA 0.665 5.007 4.340 0.004 0.000 0.287 550 R C -0.582 175.769 176.300 0.085 0.000 1.077 550 R CA -0.268 55.875 56.100 0.072 0.000 1.034 550 R CB 0.490 30.826 30.300 0.060 0.000 0.993 550 R HN 0.724 nan 8.270 nan 0.000 0.459 551 A N 3.041 125.897 122.820 0.060 0.000 2.594 551 A HA 0.698 5.021 4.320 0.004 0.000 0.291 551 A C -0.977 176.785 177.584 0.297 0.000 1.105 551 A CA -0.953 51.151 52.037 0.111 0.000 0.694 551 A CB 1.813 20.790 19.000 -0.039 0.000 1.291 551 A HN 0.701 nan 8.150 nan 0.000 0.410 552 R N -0.046 120.627 120.500 0.288 0.000 2.771 552 R HA 0.541 4.883 4.340 0.004 0.000 0.274 552 R C -1.459 174.958 176.300 0.195 0.000 0.987 552 R CA -0.893 55.350 56.100 0.239 0.000 0.908 552 R CB 2.182 32.545 30.300 0.104 0.000 1.213 552 R HN 0.749 nan 8.270 nan 0.000 0.468 553 N N 1.268 119.988 118.700 0.033 0.000 2.314 553 N HA 0.200 4.942 4.740 0.004 0.000 0.294 553 N C -1.420 174.120 175.510 0.049 0.000 1.029 553 N CA -0.738 52.337 53.050 0.042 0.000 0.845 553 N CB 1.251 39.707 38.487 -0.052 0.000 1.321 553 N HN 0.438 nan 8.380 nan 0.000 0.481 554 L N 4.963 126.268 121.223 0.138 0.000 2.600 554 L HA 0.379 4.721 4.340 0.004 0.000 0.278 554 L C -0.708 176.303 176.870 0.234 0.000 1.139 554 L CA 0.050 54.995 54.840 0.175 0.000 0.933 554 L CB -0.615 41.588 42.059 0.240 0.000 1.266 554 L HN 0.523 nan 8.230 nan 0.000 0.471 555 I N 6.325 127.044 120.570 0.249 0.000 2.662 555 I HA 0.222 4.394 4.170 0.004 0.000 0.285 555 I C 1.544 177.998 176.117 0.561 0.000 1.161 555 I CA 1.077 62.611 61.300 0.390 0.000 1.415 555 I CB 0.006 38.267 38.000 0.435 0.000 1.385 555 I HN 0.869 nan 8.210 nan 0.000 0.552 556 G N 3.710 112.815 108.800 0.509 0.000 2.159 556 G HA2 -0.065 3.898 3.960 0.004 0.000 0.256 556 G HA3 -0.065 3.898 3.960 0.004 0.000 0.256 556 G C 0.792 175.954 174.900 0.436 0.000 0.977 556 G CA 0.170 45.607 45.100 0.561 0.000 0.652 556 G HN 1.518 nan 8.290 nan 0.000 0.531 557 G N -0.868 108.153 108.800 0.368 0.000 2.622 557 G HA2 -0.138 3.824 3.960 0.004 0.000 0.272 557 G HA3 -0.138 3.824 3.960 0.004 0.000 0.272 557 G C 0.552 175.656 174.900 0.341 0.000 1.308 557 G CA 0.886 46.194 45.100 0.346 0.000 0.919 557 G HN 1.531 nan 8.290 nan 0.000 0.565 558 Y N 1.230 121.678 120.300 0.248 0.000 2.293 558 Y HA -0.016 4.536 4.550 0.003 0.000 0.291 558 Y C 3.065 179.070 175.900 0.175 0.000 1.137 558 Y CA 2.312 60.528 58.100 0.194 0.000 1.202 558 Y CB -0.321 38.272 38.460 0.222 0.000 0.990 558 Y HN 0.616 nan 8.280 nan 0.000 0.537 559 R N -0.565 120.001 120.500 0.111 0.000 2.115 559 R HA -0.203 4.140 4.340 0.004 0.000 0.239 559 R C 2.094 178.391 176.300 -0.005 0.000 1.133 559 R CA 2.543 58.632 56.100 -0.019 0.000 0.935 559 R CB -0.683 29.443 30.300 -0.289 0.000 0.853 559 R HN 0.294 nan 8.270 nan 0.000 0.433 560 T N -0.027 114.530 114.554 0.005 0.000 2.684 560 T HA -0.229 4.124 4.350 0.004 0.000 0.267 560 T C 1.386 175.944 174.700 -0.237 0.000 1.036 560 T CA 1.715 63.773 62.100 -0.072 0.000 1.148 560 T CB -0.526 68.281 68.868 -0.103 0.000 0.863 560 T HN 0.415 nan 8.240 nan 0.000 0.436 561 Y N 2.078 122.249 120.300 -0.215 0.000 2.081 561 Y HA -0.244 4.308 4.550 0.004 0.000 0.280 561 Y C 2.533 178.181 175.900 -0.419 0.000 1.163 561 Y CA 2.107 60.064 58.100 -0.239 0.000 1.135 561 Y CB -0.246 38.133 38.460 -0.135 0.000 0.970 561 Y HN 0.064 nan 8.280 nan 0.000 0.498 562 K N -0.515 119.603 120.400 -0.471 0.000 2.044 562 K HA -0.230 4.092 4.320 0.004 0.000 0.210 562 K C 1.504 177.692 176.600 -0.688 0.000 1.049 562 K CA 2.209 58.098 56.287 -0.663 0.000 0.927 562 K CB -0.573 31.472 32.500 -0.759 0.000 0.713 562 K HN 0.376 nan 8.250 nan 0.000 0.443 563 F N -0.347 119.262 119.950 -0.570 0.000 2.797 563 F HA 0.197 4.726 4.527 0.004 0.000 0.302 563 F C 1.643 177.057 175.800 -0.643 0.000 1.130 563 F CA 0.302 57.896 58.000 -0.676 0.000 1.387 563 F CB 0.444 38.752 39.000 -1.154 0.000 1.107 563 F HN 0.098 nan 8.300 nan 0.000 0.577 564 A N -0.842 121.645 122.820 -0.556 0.000 2.308 564 A HA 0.283 4.605 4.320 0.004 0.000 0.217 564 A C 1.026 178.356 177.584 -0.424 0.000 1.216 564 A CA 0.413 52.069 52.037 -0.635 0.000 0.864 564 A CB -0.414 17.843 19.000 -1.238 0.000 0.902 564 A HN 0.213 nan 8.150 nan 0.000 0.499 565 S N 0.000 115.457 115.700 -0.405 0.000 2.498 565 S HA 0.000 4.473 4.470 0.004 0.000 0.327 565 S CA 0.000 58.023 58.200 -0.296 0.000 1.107 565 S CB 0.000 62.979 63.200 -0.368 0.000 0.593 565 S HN 0.000 nan 8.310 nan 0.000 0.517